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Home > Nitro Compounds > 866149-40-8
866149-40-8 | 2-{[5-(2H-1,3-benzodioxol-5-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-3-nitropyridine
CAS No: 866149-40-8 Catalog No: AG00IT37 MDL No:MFCD04126414
Product Description
Catalog Number:
AG00IT37
Chemical Name:
2-{[5-(2H-1,3-benzodioxol-5-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-3-nitropyridine
CAS Number:
866149-40-8
Molecular Formula:
C17H13N5O4S
Molecular Weight:
383.3812
MDL Number:
MFCD04126414
IUPAC Name:
2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine
InChI:
InChI=1S/C17H13N5O4S/c1-2-8-21-15(11-5-6-13-14(9-11)26-10-25-13)19-20-17(21)27-16-12(22(23)24)4-3-7-18-16/h2-7,9H,1,8,10H2
InChI Key:
GCZQCULHAHNHSF-UHFFFAOYSA-N
SMILES:
C=CCn1c(nnc1c1ccc2c(c1)OCO2)Sc1ncccc1[N+](=O)[O-]
Properties
Complexity:
550
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
383.069g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
383.382g/mol
Monoisotopic Mass:
383.069g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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