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Home > Nitro Compounds > 1001756-34-8
1001756-34-8 | 5-[4-(3,5-DIMETHYL-4-NITRO-PYRAZOL-1-YLMETHYL)-PHENYL]-4-ETHYL-4H-[1,2,4]+
CAS No: 1001756-34-8 Catalog No: AG01ANPQ MDL No:MFCD03423546
Product Description
Catalog Number:
AG01ANPQ
Chemical Name:
5-[4-(3,5-DIMETHYL-4-NITRO-PYRAZOL-1-YLMETHYL)-PHENYL]-4-ETHYL-4H-[1,2,4]+
CAS Number:
1001756-34-8
Molecular Formula:
C16H18N6O2S
Molecular Weight:
358.4181
MDL Number:
MFCD03423546
IUPAC Name:
3-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-ethyl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C16H18N6O2S/c1-4-20-15(17-18-16(20)25)13-7-5-12(6-8-13)9-21-11(3)14(22(23)24)10(2)19-21/h5-8H,4,9H2,1-3H3,(H,18,25)
InChI Key:
NBFCLZBKTFBMNE-UHFFFAOYSA-N
SMILES:
CCn1c(S)nnc1c1ccc(cc1)Cn1nc(c(c1C)[N+](=O)[O-])C
Properties
Complexity:
557
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
358.121g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
358.42g/mol
Monoisotopic Mass:
358.121g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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