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Home > Nitro Compounds > 400064-09-7
400064-09-7 | 4-Ethyl-5-(3-nitrophenyl)-4H-1,2,4-triazol-3-thiol
CAS No: 400064-09-7 Catalog No: AG00JAAE MDL No:MFCD02934095
Product Description
Catalog Number:
AG00JAAE
Chemical Name:
4-Ethyl-5-(3-nitrophenyl)-4H-1,2,4-triazol-3-thiol
CAS Number:
400064-09-7
Molecular Formula:
C10H10N4O2S
Molecular Weight:
250.2770
MDL Number:
MFCD02934095
IUPAC Name:
4-ethyl-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C10H10N4O2S/c1-2-13-9(11-12-10(13)17)7-4-3-5-8(6-7)14(15)16/h3-6H,2H2,1H3,(H,12,17)
InChI Key:
OPDJIMWSFJWMHI-UHFFFAOYSA-N
SMILES:
CCn1c(S)nnc1c1cccc(c1)[N+](=O)[O-]
Properties
Complexity:
366
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.052g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
250.276g/mol
Monoisotopic Mass:
250.052g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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