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

C17H17ClN6O3 — CID 135401742

IUPAC3-[(2-chlorophenyl)methyl]-7-oxo-N-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESO=C(NCC1CCCO1)c1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1
InChIInChI=1S/C17H17ClN6O3/c18-12-6-2-1-4-10(12)9-24-15-13(22-23-24)16(25)21-14(20-15)17(26)19-8-11-5-3-7-27-11/h1-2,4,6,11H,3,5,7-9H2,(H,19,26)(H,20,21,25)
InChIKeyVILZAACEVTVIMZ-UHFFFAOYSA-N
MW388.82 g/mol
LogP1.13
Rot. Bonds5

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

3-[(2-chlorophenyl)methyl]-7-oxo-N-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (PubChem CID 135401742) has the molecular formula C17H17ClN6O3 and a molecular weight of 388.82 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-7-oxo-N-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-7-oxo-N-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
PubChem CID135401742
Molecular FormulaC17H17ClN6O3
Molecular Weight388.82 g/mol
Exact Mass388.11
IUPAC Name3-[(2-chlorophenyl)methyl]-7-oxo-N-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESO=C(NCC1CCCO1)c1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1
InChIInChI=1S/C17H17ClN6O3/c18-12-6-2-1-4-10(12)9-24-15-13(22-23-24)16(25)21-14(20-15)17(26)19-8-11-5-3-7-27-11/h1-2,4,6,11H,3,5,7-9H2,(H,19,26)(H,20,21,25)
InChIKeyVILZAACEVTVIMZ-UHFFFAOYSA-N
XLogP1.13
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(2-chlorophenyl)methyl]-7-oxo-N-(oxolan-2-ylmethyl)-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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-7-oxo-N-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-7-oxo-N-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (CID 135401742) is 3-[(2-chlorophenyl)methyl]-7-oxo-N-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-7-oxo-N-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-7-oxo-N-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is O=C(NCC1CCCO1)c1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-7-oxo-N-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The InChIKey is VILZAACEVTVIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O3/c18-12-6-2-1-4-10(12)9-24-15-13(22-23-24)16(25)21-14(20-15)17(26)19-8-11-5-3-7-27-11/h1-2,4,6,11H,3,5,7-9H2,(H,19,26)(H,20,21,25).
What are the key properties of 3-[(2-chlorophenyl)methyl]-7-oxo-N-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
3-[(2-chlorophenyl)methyl]-7-oxo-N-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide has a molecular weight of 388.82 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-7-oxo-N-(oxolan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135401742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).