2-[5-amino-1-(4-methylphenyl)triazol-4-yl]-3H-quinazolin-4-one

C17H14N6O — CID 155816979

IUPAC2-[5-amino-1-(4-methylphenyl)triazol-4-yl]-3H-quinazolin-4-one
SMILESCc1ccc(-n2nnc(-c3nc4ccccc4c(=O)[nH]3)c2N)cc1
InChIInChI=1S/C17H14N6O/c1-10-6-8-11(9-7-10)23-15(18)14(21-22-23)16-19-13-5-3-2-4-12(13)17(24)20-16/h2-9H,18H2,1H3,(H,19,20,24)
InChIKeyVMWDVBRWBJYBSF-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.06
Rot. Bonds2

About 2-[5-amino-1-(4-methylphenyl)triazol-4-yl]-3H-quinazolin-4-one

2-[5-amino-1-(4-methylphenyl)triazol-4-yl]-3H-quinazolin-4-one (PubChem CID 155816979) has the molecular formula C17H14N6O and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-[5-amino-1-(4-methylphenyl)triazol-4-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[5-amino-1-(4-methylphenyl)triazol-4-yl]-3H-quinazolin-4-one
PubChem CID155816979
Molecular FormulaC17H14N6O
Molecular Weight318.34 g/mol
Exact Mass318.12
IUPAC Name2-[5-amino-1-(4-methylphenyl)triazol-4-yl]-3H-quinazolin-4-one
SMILESCc1ccc(-n2nnc(-c3nc4ccccc4c(=O)[nH]3)c2N)cc1
InChIInChI=1S/C17H14N6O/c1-10-6-8-11(9-7-10)23-15(18)14(21-22-23)16-19-13-5-3-2-4-12(13)17(24)20-16/h2-9H,18H2,1H3,(H,19,20,24)
InChIKeyVMWDVBRWBJYBSF-UHFFFAOYSA-N
XLogP2.06
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methylphenyl)-3-phenyltriazol-4-amine
CID 82370748
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
5-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)triazol-4-amine
CID 27245430
2-[4-(4-methylphenoxy)phenyl]-3H-quinazolin-4-one
CID 168552737
3-(4-methylphenyl)-5-pyridin-2-yltriazol-4-amine
CID 82370698
5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-phenyltriazol-4-amine
CID 20904427
[2-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-methylbenzenesulfonate
CID 168552318
2-[(1S)-1-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135556703
2-(4-tert-butylphenyl)-3H-quinazolin-4-one
CID 135443955
3-(4-fluorophenyl)-5-phenyltriazol-4-amine
CID 82370208
2-(4-bromophenyl)-3H-quinazolin-4-one
CID 135421564
5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)triazol-4-amine
CID 53034257

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-1-(4-methylphenyl)triazol-4-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[5-amino-1-(4-methylphenyl)triazol-4-yl]-3H-quinazolin-4-one (CID 155816979) is 2-[5-amino-1-(4-methylphenyl)triazol-4-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[5-amino-1-(4-methylphenyl)triazol-4-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[5-amino-1-(4-methylphenyl)triazol-4-yl]-3H-quinazolin-4-one is Cc1ccc(-n2nnc(-c3nc4ccccc4c(=O)[nH]3)c2N)cc1.
What is the InChIKey of 2-[5-amino-1-(4-methylphenyl)triazol-4-yl]-3H-quinazolin-4-one?
The InChIKey is VMWDVBRWBJYBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O/c1-10-6-8-11(9-7-10)23-15(18)14(21-22-23)16-19-13-5-3-2-4-12(13)17(24)20-16/h2-9H,18H2,1H3,(H,19,20,24).
What are the key properties of 2-[5-amino-1-(4-methylphenyl)triazol-4-yl]-3H-quinazolin-4-one?
2-[5-amino-1-(4-methylphenyl)triazol-4-yl]-3H-quinazolin-4-one has a molecular weight of 318.34 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-1-(4-methylphenyl)triazol-4-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 155816979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).