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

C15H13ClN6O2 — CID 135401744

IUPAC3-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESO=C(NC1CC1)c1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1
InChIInChI=1S/C15H13ClN6O2/c16-10-4-2-1-3-8(10)7-22-13-11(20-21-22)14(23)19-12(18-13)15(24)17-9-5-6-9/h1-4,9H,5-7H2,(H,17,24)(H,18,19,23)
InChIKeyUYNZDXRNOXEABY-UHFFFAOYSA-N
MW344.76 g/mol
LogP1.11
Rot. Bonds4

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

3-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (PubChem CID 135401744) has the molecular formula C15H13ClN6O2 and a molecular weight of 344.76 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
PubChem CID135401744
Molecular FormulaC15H13ClN6O2
Molecular Weight344.76 g/mol
Exact Mass344.08
IUPAC Name3-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESO=C(NC1CC1)c1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1
InChIInChI=1S/C15H13ClN6O2/c16-10-4-2-1-3-8(10)7-22-13-11(20-21-22)14(23)19-12(18-13)15(24)17-9-5-6-9/h1-4,9H,5-7H2,(H,17,24)(H,18,19,23)
InChIKeyUYNZDXRNOXEABY-UHFFFAOYSA-N
XLogP1.11
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (CID 135401744) is 3-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is O=C(NC1CC1)c1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The InChIKey is UYNZDXRNOXEABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O2/c16-10-4-2-1-3-8(10)7-22-13-11(20-21-22)14(23)19-12(18-13)15(24)17-9-5-6-9/h1-4,9H,5-7H2,(H,17,24)(H,18,19,23).
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
3-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide has a molecular weight of 344.76 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135401744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).