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Home > Nitro Compounds > 681834-69-5
681834-69-5 | 5-(4-Nitro-phenyl)-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazole-3-thiol
CAS No: 681834-69-5 Catalog No: AG01EWXZ MDL No:
Product Description
Catalog Number:
AG01EWXZ
Chemical Name:
5-(4-Nitro-phenyl)-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazole-3-thiol
CAS Number:
681834-69-5
Molecular Formula:
C13H14N4O3S
Molecular Weight:
306.3403
IUPAC Name:
3-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C13H14N4O3S/c18-17(19)10-5-3-9(4-6-10)12-14-15-13(21)16(12)8-11-2-1-7-20-11/h3-6,11H,1-2,7-8H2,(H,15,21)
InChI Key:
AFAZLLLNNKTJFF-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)c1nnc(n1CC1CCCO1)S
Properties
Complexity:
457
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
306.079g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
306.34g/mol
Monoisotopic Mass:
306.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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