2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

C11H10ClN5S — CID 78582997

IUPAC2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(-c2cccc(Cl)c2)n1N
InChIInChI=1S/C11H10ClN5S/c1-7(6-13)18-11-16-15-10(17(11)14)8-3-2-4-9(12)5-8/h2-5,7H,14H2,1H3
InChIKeyJLHLVLSQNBKTJL-UHFFFAOYSA-N
MW279.76 g/mol
LogP2.32
Rot. Bonds3

About 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 78582997) has the molecular formula C11H10ClN5S and a molecular weight of 279.76 g/mol. Its IUPAC name is 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID78582997
Molecular FormulaC11H10ClN5S
Molecular Weight279.76 g/mol
Exact Mass279.03
IUPAC Name2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(-c2cccc(Cl)c2)n1N
InChIInChI=1S/C11H10ClN5S/c1-7(6-13)18-11-16-15-10(17(11)14)8-3-2-4-9(12)5-8/h2-5,7H,14H2,1H3
InChIKeyJLHLVLSQNBKTJL-UHFFFAOYSA-N
XLogP2.32
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7275176
(2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7483681
3,5-bis(3-chlorophenyl)-1,2,4-triazol-4-amine
CID 15499603
3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 663129
(2S)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7358961
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 78589506
(2R)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7358962
2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 16538417
(2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7273286
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 4821961
(2S)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 7483673
(2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 40609741

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 78582997) is 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is CC(C#N)Sc1nnc(-c2cccc(Cl)c2)n1N.
What is the InChIKey of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is JLHLVLSQNBKTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5S/c1-7(6-13)18-11-16-15-10(17(11)14)8-3-2-4-9(12)5-8/h2-5,7H,14H2,1H3.
What are the key properties of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 279.76 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 78582997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).