2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C12H12ClN5S — CID 3167409

IUPAC2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCn1c(CNc2cccc(Cl)c2)nnc1SCC#N
InChIInChI=1S/C12H12ClN5S/c1-18-11(16-17-12(18)19-6-5-14)8-15-10-4-2-3-9(13)7-10/h2-4,7,15H,6,8H2,1H3
InChIKeyRQMHMZPDRBQPRA-UHFFFAOYSA-N
MW293.78 g/mol
LogP2.70
Rot. Bonds5

About 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 3167409) has the molecular formula C12H12ClN5S and a molecular weight of 293.78 g/mol. Its IUPAC name is 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID3167409
Molecular FormulaC12H12ClN5S
Molecular Weight293.78 g/mol
Exact Mass293.05
IUPAC Name2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCn1c(CNc2cccc(Cl)c2)nnc1SCC#N
InChIInChI=1S/C12H12ClN5S/c1-18-11(16-17-12(18)19-6-5-14)8-15-10-4-2-3-9(13)7-10/h2-4,7,15H,6,8H2,1H3
InChIKeyRQMHMZPDRBQPRA-UHFFFAOYSA-N
XLogP2.70
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 855124
3-chloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 1512170
(4-Chloro-phenyl)-[4-methyl-5-(2-piperidin-1-yl-ethylsulfanyl)-4H-[1,2,4]triazol-3-ylmethyl]-amine
CID 1156390
N-(4-chlorophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 713065
1-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-3-(3-chloro-phenyl)-urea
CID 644954
(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-(4-chloro-phenyl)-amine
CID 648763
{5-[(3-Chloro-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid cyclohexyl ester
CID 652479
{5-[(3-Chloro-phenylamino)-methyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid ethyl ester
CID 652528
Cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 656069
(4-Chloro-phenyl)-[4-ethyl-5-(4-methyl-benzylsulfanyl)-4H-[1,2,4]triazol-3-ylmethyl]-amine
CID 1156406
N-(4-chlorophenyl)-2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 864672
N-(3-chlorophenyl)-2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 864673

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 3167409) is 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is Cn1c(CNc2cccc(Cl)c2)nnc1SCC#N.
What is the InChIKey of 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is RQMHMZPDRBQPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5S/c1-18-11(16-17-12(18)19-6-5-14)8-15-10-4-2-3-9(13)7-10/h2-4,7,15H,6,8H2,1H3.
What are the key properties of 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 293.78 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 3167409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).