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

C12H11ClN4S — CID 2603221

IUPAC(2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C12H11ClN4S/c1-8(7-14)18-12-16-15-11(17(12)2)9-3-5-10(13)6-4-9/h3-6,8H,1-2H3
InChIKeyMKZQPAOJNJDZOB-UHFFFAOYSA-N
MW278.77 g/mol
LogP3.14
Rot. Bonds3

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

(2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 2603221) has the molecular formula C12H11ClN4S and a molecular weight of 278.77 g/mol. Its IUPAC name is (2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID2603221
Molecular FormulaC12H11ClN4S
Molecular Weight278.77 g/mol
Exact Mass278.04
IUPAC Name(2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C12H11ClN4S/c1-8(7-14)18-12-16-15-11(17(12)2)9-3-5-10(13)6-4-9/h3-6,8H,1-2H3
InChIKeyMKZQPAOJNJDZOB-UHFFFAOYSA-N
XLogP3.14
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.77
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile with MolForge

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Related Compounds

(2S)-2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7988866
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 78763487
3-(4-chlorophenyl)-4-methyl-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole
CID 2551331
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2998345
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 60626148
1-(4-chlorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16560493
(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 2504503
(2S)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7225185
(2S)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7897332
(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7170050
(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7170030
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 78582997

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of (2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 2603221) is (2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for (2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for (2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is CC(C#N)Sc1nnc(-c2ccc(Cl)cc2)n1C.
What is the InChIKey of (2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is MKZQPAOJNJDZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4S/c1-8(7-14)18-12-16-15-11(17(12)2)9-3-5-10(13)6-4-9/h3-6,8H,1-2H3.
What are the key properties of (2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
(2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 278.77 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 2603221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).