3-methyl-2-[1-(1-methyltriazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one

C17H18N6O2 — CID 126949236

IUPAC3-methyl-2-[1-(1-methyltriazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one
SMILESCn1cc(C(=O)N2CCCC2c2nc3ccccc3c(=O)n2C)nn1
InChIInChI=1S/C17H18N6O2/c1-21-10-13(19-20-21)17(25)23-9-5-8-14(23)15-18-12-7-4-3-6-11(12)16(24)22(15)2/h3-4,6-7,10,14H,5,8-9H2,1-2H3
InChIKeyQKQGCKDAGKBGNI-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.04
Rot. Bonds2

About 3-methyl-2-[1-(1-methyltriazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one

3-methyl-2-[1-(1-methyltriazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one (PubChem CID 126949236) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-methyl-2-[1-(1-methyltriazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[1-(1-methyltriazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one
PubChem CID126949236
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name3-methyl-2-[1-(1-methyltriazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one
SMILESCn1cc(C(=O)N2CCCC2c2nc3ccccc3c(=O)n2C)nn1
InChIInChI=1S/C17H18N6O2/c1-21-10-13(19-20-21)17(25)23-9-5-8-14(23)15-18-12-7-4-3-6-11(12)16(24)22(15)2/h3-4,6-7,10,14H,5,8-9H2,1-2H3
InChIKeyQKQGCKDAGKBGNI-UHFFFAOYSA-N
XLogP1.04
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-(1-methyltriazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one?
The IUPAC name of 3-methyl-2-[1-(1-methyltriazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one (CID 126949236) is 3-methyl-2-[1-(1-methyltriazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one.
What is the SMILES notation for 3-methyl-2-[1-(1-methyltriazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one?
The canonical SMILES for 3-methyl-2-[1-(1-methyltriazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one is Cn1cc(C(=O)N2CCCC2c2nc3ccccc3c(=O)n2C)nn1.
What is the InChIKey of 3-methyl-2-[1-(1-methyltriazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one?
The InChIKey is QKQGCKDAGKBGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-21-10-13(19-20-21)17(25)23-9-5-8-14(23)15-18-12-7-4-3-6-11(12)16(24)22(15)2/h3-4,6-7,10,14H,5,8-9H2,1-2H3.
What are the key properties of 3-methyl-2-[1-(1-methyltriazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one?
3-methyl-2-[1-(1-methyltriazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one has a molecular weight of 338.37 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-(1-methyltriazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one is sourced from PubChem (CID 126949236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).