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

C18H15ClN4S — CID 7988866

IUPAC(2S)-2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESC[C@@H](C#N)Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1
InChIInChI=1S/C18H15ClN4S/c1-13(11-20)24-18-22-21-17(15-7-9-16(19)10-8-15)23(18)12-14-5-3-2-4-6-14/h2-10,13H,12H2,1H3/t13-/m0/s1
InChIKeySTJMOCUNACQESP-ZDUSSCGKSA-N
MW354.87 g/mol
LogP4.65
Rot. Bonds5

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

(2S)-2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 7988866) has the molecular formula C18H15ClN4S and a molecular weight of 354.87 g/mol. Its IUPAC name is (2S)-2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID7988866
Molecular FormulaC18H15ClN4S
Molecular Weight354.87 g/mol
Exact Mass354.07
IUPAC Name(2S)-2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESC[C@@H](C#N)Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1
InChIInChI=1S/C18H15ClN4S/c1-13(11-20)24-18-22-21-17(15-7-9-16(19)10-8-15)23(18)12-14-5-3-2-4-6-14/h2-10,13H,12H2,1H3/t13-/m0/s1
InChIKeySTJMOCUNACQESP-ZDUSSCGKSA-N
XLogP4.65
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.87
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7147926
(2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2603221
(2R)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2531863
(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 7442745
4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
CID 7988668
4-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7503609
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 78763487
3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole
CID 2432765
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 51140833
4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 7169932
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 18205455
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 112785564

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of (2S)-2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 7988866) is (2S)-2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for (2S)-2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for (2S)-2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is C[C@@H](C#N)Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1.
What is the InChIKey of (2S)-2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is STJMOCUNACQESP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H15ClN4S/c1-13(11-20)24-18-22-21-17(15-7-9-16(19)10-8-15)23(18)12-14-5-3-2-4-6-14/h2-10,13H,12H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
(2S)-2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 354.87 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 7988866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).