2-(2-chlorophenyl)-5-methyl-7-pyridin-1-ium-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C18H16ClN6O+ — CID 3701921

About 2-(2-chlorophenyl)-5-methyl-7-pyridin-1-ium-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-(2-chlorophenyl)-5-methyl-7-pyridin-1-ium-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 3701921) has the molecular formula C18H16ClN6O+ and a molecular weight of 367.82 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-methyl-7-pyridin-1-ium-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-5-methyl-7-pyridin-1-ium-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 3701921
• Molecular Formula: C18H16ClN6O+
• Molecular Weight: 367.82 g/mol
• Exact Mass: 367.11
• IUPAC Name: 2-(2-chlorophenyl)-5-methyl-7-pyridin-1-ium-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(N)=O)C(c2ccc[nH+]c2)n2nc(-c3ccccc3Cl)nc2N1
• InChI: InChI=1S/C18H15ClN6O/c1-10-14(16(20)26)15(11-5-4-8-21-9-11)25-18(22-10)23-17(24-25)12-6-2-3-7-13(12)19/h2-9,15H,1H3,(H2,20,26)(H,22,23,24)/p+1
• InChIKey: KSQCQSFHMNBUGE-UHFFFAOYSA-O
• XLogP: 2.19
• TPSA: 99.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.82
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-methyl-7-pyridin-1-ium-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-(2-chlorophenyl)-5-methyl-7-pyridin-1-ium-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 3701921) is 2-(2-chlorophenyl)-5-methyl-7-pyridin-1-ium-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-(2-chlorophenyl)-5-methyl-7-pyridin-1-ium-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-(2-chlorophenyl)-5-methyl-7-pyridin-1-ium-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)C(c2ccc[nH+]c2)n2nc(-c3ccccc3Cl)nc2N1.

What is the InChIKey of 2-(2-chlorophenyl)-5-methyl-7-pyridin-1-ium-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is KSQCQSFHMNBUGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15ClN6O/c1-10-14(16(20)26)15(11-5-4-8-21-9-11)25-18(22-10)23-17(24-25)12-6-2-3-7-13(12)19/h2-9,15H,1H3,(H2,20,26)(H,22,23,24)/p+1.

What are the key properties of 2-(2-chlorophenyl)-5-methyl-7-pyridin-1-ium-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

2-(2-chlorophenyl)-5-methyl-7-pyridin-1-ium-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 367.82 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-5-methyl-7-pyridin-1-ium-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3701921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).