3-[(3-chlorophenyl)methyl]-7-oxo-N-propan-2-yl-6H-triazolo[4,5-d]pyrimidine-5-carboxamide

C15H15ClN6O2 — CID 135459629

IUPAC3-[(3-chlorophenyl)methyl]-7-oxo-N-propan-2-yl-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESCC(C)NC(=O)c1nc2c(nnn2Cc2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C15H15ClN6O2/c1-8(2)17-15(24)12-18-13-11(14(23)19-12)20-21-22(13)7-9-4-3-5-10(16)6-9/h3-6,8H,7H2,1-2H3,(H,17,24)(H,18,19,23)
InChIKeyAIAGGZYOFFZYLD-UHFFFAOYSA-N
MW346.78 g/mol
LogP1.35
Rot. Bonds4

About 3-[(3-chlorophenyl)methyl]-7-oxo-N-propan-2-yl-6H-triazolo[4,5-d]pyrimidine-5-carboxamide

3-[(3-chlorophenyl)methyl]-7-oxo-N-propan-2-yl-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (PubChem CID 135459629) has the molecular formula C15H15ClN6O2 and a molecular weight of 346.78 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-7-oxo-N-propan-2-yl-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-7-oxo-N-propan-2-yl-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
PubChem CID135459629
Molecular FormulaC15H15ClN6O2
Molecular Weight346.78 g/mol
Exact Mass346.09
IUPAC Name3-[(3-chlorophenyl)methyl]-7-oxo-N-propan-2-yl-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESCC(C)NC(=O)c1nc2c(nnn2Cc2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C15H15ClN6O2/c1-8(2)17-15(24)12-18-13-11(14(23)19-12)20-21-22(13)7-9-4-3-5-10(16)6-9/h3-6,8H,7H2,1-2H3,(H,17,24)(H,18,19,23)
InChIKeyAIAGGZYOFFZYLD-UHFFFAOYSA-N
XLogP1.35
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.78
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(3-chlorophenyl)methyl]-7-oxo-N-propan-2-yl-6H-triazolo[4,5-d]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[1-(3-chlorobenzoyl)piperidin-4-yl]-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477501
N-tert-butyl-3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
CID 135477782
5-[1-(4-chlorobenzoyl)piperidin-3-yl]-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477671
3-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
CID 135719550
3-benzyl-5-[1-[(2R)-2-(3-chlorophenyl)butanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136698977
3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470114
3-benzyl-5-(diethoxymethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135818448
3-benzyl-5-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135818451
3,5-dibenzyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135413815
methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 59583410
5-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-[(3-ethoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584693
2-[(3S)-3-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 136811063

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-7-oxo-N-propan-2-yl-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-7-oxo-N-propan-2-yl-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (CID 135459629) is 3-[(3-chlorophenyl)methyl]-7-oxo-N-propan-2-yl-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-7-oxo-N-propan-2-yl-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-7-oxo-N-propan-2-yl-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is CC(C)NC(=O)c1nc2c(nnn2Cc2cccc(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-7-oxo-N-propan-2-yl-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The InChIKey is AIAGGZYOFFZYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6O2/c1-8(2)17-15(24)12-18-13-11(14(23)19-12)20-21-22(13)7-9-4-3-5-10(16)6-9/h3-6,8H,7H2,1-2H3,(H,17,24)(H,18,19,23).
What are the key properties of 3-[(3-chlorophenyl)methyl]-7-oxo-N-propan-2-yl-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
3-[(3-chlorophenyl)methyl]-7-oxo-N-propan-2-yl-6H-triazolo[4,5-d]pyrimidine-5-carboxamide has a molecular weight of 346.78 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-7-oxo-N-propan-2-yl-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135459629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).