7-[3-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one

C16H16N6O2 — CID 167962226

IUPAC7-[3-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one
SMILESO=C(c1ccc2c(=O)[nH]cnc2c1)N1CCC(Cn2ccnn2)C1
InChIInChI=1S/C16H16N6O2/c23-15-13-2-1-12(7-14(13)17-10-18-15)16(24)21-5-3-11(8-21)9-22-6-4-19-20-22/h1-2,4,6-7,10-11H,3,5,8-9H2,(H,17,18,23)
InChIKeyFRRBNNNTPYTVEB-UHFFFAOYSA-N
MW324.34 g/mol
LogP0.68
Rot. Bonds3

About 7-[3-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one

7-[3-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one (PubChem CID 167962226) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 7-[3-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[3-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one
PubChem CID167962226
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name7-[3-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one
SMILESO=C(c1ccc2c(=O)[nH]cnc2c1)N1CCC(Cn2ccnn2)C1
InChIInChI=1S/C16H16N6O2/c23-15-13-2-1-12(7-14(13)17-10-18-15)16(24)21-5-3-11(8-21)9-22-6-4-19-20-22/h1-2,4,6-7,10-11H,3,5,8-9H2,(H,17,18,23)
InChIKeyFRRBNNNTPYTVEB-UHFFFAOYSA-N
XLogP0.68
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one
CID 155953976
7-[3-[benzyl(methyl)amino]pyrrolidine-1-carbonyl]-3H-quinazolin-4-one
CID 155953985
1H-indol-5-yl-[3-(triazol-1-ylmethyl)azetidin-1-yl]methanone
CID 126857921
3H-benzimidazol-5-yl-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150916
(3-methoxy-2-methylindazol-6-yl)-[3-(triazol-1-ylmethyl)azetidin-1-yl]methanone
CID 126857917
6-(3-chlorophenyl)-3-[3-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 167882234
[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-[3-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 166244792
[3-(fluoromethyl)pyrrolidin-1-yl]-quinoxalin-6-ylmethanone
CID 163348189
[3-(aminomethyl)pyrrolidin-1-yl]-quinoxalin-6-ylmethanone
CID 62875893
[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 95339891
2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371858
7-(4-phenyl-1,4-diazepane-1-carbonyl)-3H-quinazolin-4-one
CID 136559134

Frequently Asked Questions

What is the IUPAC name of 7-[3-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one?
The IUPAC name of 7-[3-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one (CID 167962226) is 7-[3-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-[3-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-[3-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one is O=C(c1ccc2c(=O)[nH]cnc2c1)N1CCC(Cn2ccnn2)C1.
What is the InChIKey of 7-[3-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one?
The InChIKey is FRRBNNNTPYTVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c23-15-13-2-1-12(7-14(13)17-10-18-15)16(24)21-5-3-11(8-21)9-22-6-4-19-20-22/h1-2,4,6-7,10-11H,3,5,8-9H2,(H,17,18,23).
What are the key properties of 7-[3-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one?
7-[3-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one has a molecular weight of 324.34 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one is sourced from PubChem (CID 167962226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).