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

C17H13ClN6O2S — CID 135401871

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

3-[(2-chlorophenyl)methyl]-7-oxo-N-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (PubChem CID 135401871) has the molecular formula C17H13ClN6O2S and a molecular weight of 400.85 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-7-oxo-N-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methyl]-7-oxo-N-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
• PubChem CID: 135401871
• Molecular Formula: C17H13ClN6O2S
• Molecular Weight: 400.85 g/mol
• Exact Mass: 400.05
• IUPAC Name: 3-[(2-chlorophenyl)methyl]-7-oxo-N-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
• SMILES: O=C(NCc1cccs1)c1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1
• InChI: InChI=1S/C17H13ClN6O2S/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/h1-7H,8-9H2,(H,19,26)(H,20,21,25)
• InChIKey: GCEXAEIQIGRZQJ-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.85
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-7-oxo-N-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?

The IUPAC name of 3-[(2-chlorophenyl)methyl]-7-oxo-N-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (CID 135401871) is 3-[(2-chlorophenyl)methyl]-7-oxo-N-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.

What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-7-oxo-N-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?

The canonical SMILES for 3-[(2-chlorophenyl)methyl]-7-oxo-N-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is O=C(NCc1cccs1)c1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1.

What is the InChIKey of 3-[(2-chlorophenyl)methyl]-7-oxo-N-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?

The InChIKey is GCEXAEIQIGRZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O2S/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/h1-7H,8-9H2,(H,19,26)(H,20,21,25).

What are the key properties of 3-[(2-chlorophenyl)methyl]-7-oxo-N-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?

3-[(2-chlorophenyl)methyl]-7-oxo-N-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide has a molecular weight of 400.85 g/mol, XLogP of 2.21, 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-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135401871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).