7,8-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinazolin-4-one

C14H15N5O — CID 39760948

IUPAC7,8-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinazolin-4-one
SMILESCc1nc(Cn2cnc3c(C)c(C)ccc3c2=O)n[nH]1
InChIInChI=1S/C14H15N5O/c1-8-4-5-11-13(9(8)2)15-7-19(14(11)20)6-12-16-10(3)17-18-12/h4-5,7H,6H2,1-3H3,(H,16,17,18)
InChIKeyPPVPVICNWOOKGH-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.49
Rot. Bonds2

About 7,8-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinazolin-4-one

7,8-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinazolin-4-one (PubChem CID 39760948) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 7,8-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name7,8-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinazolin-4-one
PubChem CID39760948
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name7,8-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinazolin-4-one
SMILESCc1nc(Cn2cnc3c(C)c(C)ccc3c2=O)n[nH]1
InChIInChI=1S/C14H15N5O/c1-8-4-5-11-13(9(8)2)15-7-19(14(11)20)6-12-16-10(3)17-18-12/h4-5,7H,6H2,1-3H3,(H,16,17,18)
InChIKeyPPVPVICNWOOKGH-UHFFFAOYSA-N
XLogP1.49
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinazolin-4-one?
The IUPAC name of 7,8-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinazolin-4-one (CID 39760948) is 7,8-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 7,8-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinazolin-4-one?
The canonical SMILES for 7,8-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinazolin-4-one is Cc1nc(Cn2cnc3c(C)c(C)ccc3c2=O)n[nH]1.
What is the InChIKey of 7,8-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinazolin-4-one?
The InChIKey is PPVPVICNWOOKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-8-4-5-11-13(9(8)2)15-7-19(14(11)20)6-12-16-10(3)17-18-12/h4-5,7H,6H2,1-3H3,(H,16,17,18).
What are the key properties of 7,8-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinazolin-4-one?
7,8-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinazolin-4-one has a molecular weight of 269.31 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 39760948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).