2-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3H-quinazolin-4-one

C16H17N5OS — CID 135500620

IUPAC2-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2n[nH]c(=S)n2C2CCCCC2)nc2ccccc12
InChIInChI=1S/C16H17N5OS/c22-15-11-8-4-5-9-12(11)17-13(18-15)14-19-20-16(23)21(14)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,20,23)(H,17,18,22)
InChIKeyJOVLCGSNTHHJIV-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.35
Rot. Bonds2

About 2-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3H-quinazolin-4-one

2-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3H-quinazolin-4-one (PubChem CID 135500620) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3H-quinazolin-4-one
PubChem CID135500620
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name2-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2n[nH]c(=S)n2C2CCCCC2)nc2ccccc12
InChIInChI=1S/C16H17N5OS/c22-15-11-8-4-5-9-12(11)17-13(18-15)14-19-20-16(23)21(14)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,20,23)(H,17,18,22)
InChIKeyJOVLCGSNTHHJIV-UHFFFAOYSA-N
XLogP3.35
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3H-quinazolin-4-one with MolForge

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Related Compounds

4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 696377
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
4-cyclopropyl-3-(2-methylquinolin-4-yl)-1H-1,2,4-triazole-5-thione
CID 115390476
4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22830448
4-cyclopentyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 18282131
2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3H-quinazolin-4-one
CID 165178436
3-(3-bromophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 807769
(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135553106
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135589948
2-(2-cyclopropylphenyl)-3H-quinazolin-4-one
CID 168551670
4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 43149396
4-(1,1-dioxothian-3-yl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 63922199

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3H-quinazolin-4-one?
The IUPAC name of 2-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3H-quinazolin-4-one (CID 135500620) is 2-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3H-quinazolin-4-one is O=c1[nH]c(-c2n[nH]c(=S)n2C2CCCCC2)nc2ccccc12.
What is the InChIKey of 2-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3H-quinazolin-4-one?
The InChIKey is JOVLCGSNTHHJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c22-15-11-8-4-5-9-12(11)17-13(18-15)14-19-20-16(23)21(14)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,20,23)(H,17,18,22).
What are the key properties of 2-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3H-quinazolin-4-one?
2-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3H-quinazolin-4-one has a molecular weight of 327.41 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 135500620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).