2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile

C23H18N4S — CID 4858632

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile
SMILESN#CC(Cc1ccccc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C23H18N4S/c24-17-21(16-18-10-4-1-5-11-18)28-23-26-25-22(19-12-6-2-7-13-19)27(23)20-14-8-3-9-15-20/h1-15,21H,16H2
InChIKeyNUQCPSJTBJBISO-UHFFFAOYSA-N
MW382.49 g/mol
LogP5.16
Rot. Bonds6

About 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile (PubChem CID 4858632) has the molecular formula C23H18N4S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile
PubChem CID4858632
Molecular FormulaC23H18N4S
Molecular Weight382.49 g/mol
Exact Mass382.13
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile
SMILESN#CC(Cc1ccccc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C23H18N4S/c24-17-21(16-18-10-4-1-5-11-18)28-23-26-25-22(19-12-6-2-7-13-19)27(23)20-14-8-3-9-15-20/h1-15,21H,16H2
InChIKeyNUQCPSJTBJBISO-UHFFFAOYSA-N
XLogP5.16
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile
CID 40647109
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 51140833
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 8005939
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 18205455
(2R)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanenitrile
CID 8011591
N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78551929
(2S)-3-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanenitrile
CID 2385594
3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
N-(1,2-diphenylethyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42741765
(2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 8004015
(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2601397
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 42902350

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile (CID 4858632) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile is N#CC(Cc1ccccc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile?
The InChIKey is NUQCPSJTBJBISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4S/c24-17-21(16-18-10-4-1-5-11-18)28-23-26-25-22(19-12-6-2-7-13-19)27(23)20-14-8-3-9-15-20/h1-15,21H,16H2.
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile has a molecular weight of 382.49 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile is sourced from PubChem (CID 4858632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).