2-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)-3H-quinazolin-4-one

C14H13N5OS — CID 135514920

IUPAC2-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)-3H-quinazolin-4-one
SMILESC=CCn1c(SC)nnc1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H13N5OS/c1-3-8-19-12(17-18-14(19)21-2)11-15-10-7-5-4-6-9(10)13(20)16-11/h3-7H,1,8H2,2H3,(H,15,16,20)
InChIKeyNBVCDZTVUQXJQP-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.09
Rot. Bonds4

About 2-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)-3H-quinazolin-4-one

2-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)-3H-quinazolin-4-one (PubChem CID 135514920) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)-3H-quinazolin-4-one
PubChem CID135514920
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC Name2-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)-3H-quinazolin-4-one
SMILESC=CCn1c(SC)nnc1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H13N5OS/c1-3-8-19-12(17-18-14(19)21-2)11-15-10-7-5-4-6-9(10)13(20)16-11/h3-7H,1,8H2,2H3,(H,15,16,20)
InChIKeyNBVCDZTVUQXJQP-UHFFFAOYSA-N
XLogP2.09
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)-3H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(1S)-1-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135745911
2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135766724
2-[1-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 137012371
2-[(1R)-1-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136847834
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
6-chloro-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135568720
3-(4-chlorophenyl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole
CID 78763664
N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
CID 135640936
4-methoxy-N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 135425403
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135477419
2-methylsulfanyl-4,5-diphenyl-1-prop-2-enylimidazole
CID 102517224
2-ethyl-3-prop-2-enylquinazolin-4-one
CID 154543894

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)-3H-quinazolin-4-one?
The IUPAC name of 2-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)-3H-quinazolin-4-one (CID 135514920) is 2-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)-3H-quinazolin-4-one is C=CCn1c(SC)nnc1-c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)-3H-quinazolin-4-one?
The InChIKey is NBVCDZTVUQXJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS/c1-3-8-19-12(17-18-14(19)21-2)11-15-10-7-5-4-6-9(10)13(20)16-11/h3-7H,1,8H2,2H3,(H,15,16,20).
What are the key properties of 2-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)-3H-quinazolin-4-one?
2-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)-3H-quinazolin-4-one has a molecular weight of 299.36 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 135514920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).