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

C13H14N4S — CID 62268595

IUPAC4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile
SMILESCC(C)c1n[nH]c(=S)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C13H14N4S/c1-9(2)12-15-16-13(18)17(12)8-11-5-3-10(7-14)4-6-11/h3-6,9H,8H2,1-2H3,(H,16,18)
InChIKeyUACZQSOESSLVKX-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.98
Rot. Bonds3

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

4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile (PubChem CID 62268595) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile
PubChem CID62268595
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile
SMILESCC(C)c1n[nH]c(=S)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C13H14N4S/c1-9(2)12-15-16-13(18)17(12)8-11-5-3-10(7-14)4-6-11/h3-6,9H,8H2,1-2H3,(H,16,18)
InChIKeyUACZQSOESSLVKX-UHFFFAOYSA-N
XLogP2.98
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.98
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

4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile
CID 62268774
6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridine-3-carbonitrile
CID 115389620
6-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]pyridine-2-carbonitrile
CID 133392657
4-[(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile
CID 39158131
4-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 63295977
4-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 55017667
4-(2-aminoethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione;hydrochloride
CID 54594525
4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 29071478
3-methyl-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 17372254
4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 43400997
4-[(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile
CID 79306689
4-[(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile
CID 62269118

Frequently Asked Questions

What is the IUPAC name of 4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile (CID 62268595) is 4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile is CC(C)c1n[nH]c(=S)n1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile?
The InChIKey is UACZQSOESSLVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-9(2)12-15-16-13(18)17(12)8-11-5-3-10(7-14)4-6-11/h3-6,9H,8H2,1-2H3,(H,16,18).
What are the key properties of 4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile?
4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile has a molecular weight of 258.35 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 62268595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).