4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile

C19H18N4S — CID 40559918

IUPAC4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
SMILESCc1ccc(-n2c(SCCCC#N)nnc2-c2ccccc2)cc1
InChIInChI=1S/C19H18N4S/c1-15-9-11-17(12-10-15)23-18(16-7-3-2-4-8-16)21-22-19(23)24-14-6-5-13-20/h2-4,7-12H,5-6,14H2,1H3
InChIKeyINFQFLSPVNPORP-UHFFFAOYSA-N
MW334.45 g/mol
LogP4.64
Rot. Bonds6

About 4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile

4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (PubChem CID 40559918) has the molecular formula C19H18N4S and a molecular weight of 334.45 g/mol. Its IUPAC name is 4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
PubChem CID40559918
Molecular FormulaC19H18N4S
Molecular Weight334.45 g/mol
Exact Mass334.13
IUPAC Name4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
SMILESCc1ccc(-n2c(SCCCC#N)nnc2-c2ccccc2)cc1
InChIInChI=1S/C19H18N4S/c1-15-9-11-17(12-10-15)23-18(16-7-3-2-4-8-16)21-22-19(23)24-14-6-5-13-20/h2-4,7-12H,5-6,14H2,1H3
InChIKeyINFQFLSPVNPORP-UHFFFAOYSA-N
XLogP4.64
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112778208
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 29310532
3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 4006269
2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3140221
N-butan-2-yl-4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42730645
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2109756
4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 7437989
4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 84601903
3-(4-methylphenyl)-5-(2-methylpropylsulfanyl)-4-phenyl-1,2,4-triazole
CID 866235
4-(4-methoxyphenyl)-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2193973
3-(2-imidazol-1-ylethylsulfanyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
CID 112795336
3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 78762972

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The IUPAC name of 4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (CID 40559918) is 4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.
What is the SMILES notation for 4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The canonical SMILES for 4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is Cc1ccc(-n2c(SCCCC#N)nnc2-c2ccccc2)cc1.
What is the InChIKey of 4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The InChIKey is INFQFLSPVNPORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4S/c1-15-9-11-17(12-10-15)23-18(16-7-3-2-4-8-16)21-22-19(23)24-14-6-5-13-20/h2-4,7-12H,5-6,14H2,1H3.
What are the key properties of 4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile has a molecular weight of 334.45 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is sourced from PubChem (CID 40559918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).