2-[4-[(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile

C20H20N4S — CID 10066359

IUPAC2-[4-[(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile
SMILESCCCCc1n[nH]c(=S)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C20H20N4S/c1-2-3-8-19-22-23-20(25)24(19)14-15-9-11-16(12-10-15)18-7-5-4-6-17(18)13-21/h4-7,9-12H,2-3,8,14H2,1H3,(H,23,25)
InChIKeyPEZCSOJBVDFEAZ-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.87
Rot. Bonds6

About 2-[4-[(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile

2-[4-[(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile (PubChem CID 10066359) has the molecular formula C20H20N4S and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-[4-[(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile
PubChem CID10066359
Molecular FormulaC20H20N4S
Molecular Weight348.48 g/mol
Exact Mass348.14
IUPAC Name2-[4-[(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile
SMILESCCCCc1n[nH]c(=S)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C20H20N4S/c1-2-3-8-19-22-23-20(25)24(19)14-15-9-11-16(12-10-15)18-7-5-4-6-17(18)13-21/h4-7,9-12H,2-3,8,14H2,1H3,(H,23,25)
InChIKeyPEZCSOJBVDFEAZ-UHFFFAOYSA-N
XLogP4.87
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile
CID 22627059
2-[4-[(2-butyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 10385241
2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 90836826
2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 19792172
2-[4-[(5-bromo-2-butyl-4-ethyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 57460095
2-[4-[(2-butyl-6-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 67943935
2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile
CID 67940303
2-[4-[(2-butyl-6-nitrobenzimidazol-1-yl)methyl]phenyl]benzonitrile
CID 10476679
2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile
CID 10348085
2-[4-[(2-butyl-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 67940236
2-[4-[[6-butyl-3-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]benzonitrile
CID 19012411
2-[4-[[2-butyl-5-(cyanomethyl)-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzonitrile
CID 19349852

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile (CID 10066359) is 2-[4-[(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile is CCCCc1n[nH]c(=S)n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile?
The InChIKey is PEZCSOJBVDFEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S/c1-2-3-8-19-22-23-20(25)24(19)14-15-9-11-16(12-10-15)18-7-5-4-6-17(18)13-21/h4-7,9-12H,2-3,8,14H2,1H3,(H,23,25).
What are the key properties of 2-[4-[(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile?
2-[4-[(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile has a molecular weight of 348.48 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 10066359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).