5-(6-cyclopropyloxy-2-pyridinyl)-4-(2-hydroxy-6-methoxyphenyl)-N-(pyrimidin-2-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide

C23H19N7O6S — CID 176545074

About 5-(6-cyclopropyloxy-2-pyridinyl)-4-(2-hydroxy-6-methoxyphenyl)-N-(pyrimidin-2-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide

5-(6-cyclopropyloxy-2-pyridinyl)-4-(2-hydroxy-6-methoxyphenyl)-N-(pyrimidin-2-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide (PubChem CID 176545074) has the molecular formula C23H19N7O6S and a molecular weight of 521.52 g/mol. Its IUPAC name is 5-(6-cyclopropyloxy-2-pyridinyl)-4-(2-hydroxy-6-methoxyphenyl)-N-(pyrimidin-2-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(6-cyclopropyloxy-2-pyridinyl)-4-(2-hydroxy-6-methoxyphenyl)-N-(pyrimidin-2-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 176545074
• Molecular Formula: C23H19N7O6S
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.11
• IUPAC Name: 5-(6-cyclopropyloxy-2-pyridinyl)-4-(2-hydroxy-6-methoxyphenyl)-N-(pyrimidin-2-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide
• SMILES: COc1cccc(O)c1-n1c(C(=O)NS(=O)(=O)Cc2ncccn2)nnc1C1=C=C=CC(OC2CC2)=N1
• InChI: InChI=1S/C23H19N7O6S/c1-35-17-7-3-6-16(31)20(17)30-21(15-5-2-8-19(26-15)36-14-9-10-14)27-28-22(30)23(32)29-37(33,34)13-18-24-11-4-12-25-18/h3-4,6-8,11-12,14,31H,9-10,13H2,1H3,(H,29,32)
• InChIKey: JBRKFRIPYKBFHK-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 170.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-(6-cyclopropyloxy-2-pyridinyl)-4-(2-hydroxy-6-methoxyphenyl)-N-(pyrimidin-2-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-(6-cyclopropyloxy-2-pyridinyl)-4-(2-hydroxy-6-methoxyphenyl)-N-(pyrimidin-2-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide (CID 176545074) is 5-(6-cyclopropyloxy-2-pyridinyl)-4-(2-hydroxy-6-methoxyphenyl)-N-(pyrimidin-2-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-(6-cyclopropyloxy-2-pyridinyl)-4-(2-hydroxy-6-methoxyphenyl)-N-(pyrimidin-2-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-(6-cyclopropyloxy-2-pyridinyl)-4-(2-hydroxy-6-methoxyphenyl)-N-(pyrimidin-2-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide is COc1cccc(O)c1-n1c(C(=O)NS(=O)(=O)Cc2ncccn2)nnc1C1=C=C=CC(OC2CC2)=N1.

What is the InChIKey of 5-(6-cyclopropyloxy-2-pyridinyl)-4-(2-hydroxy-6-methoxyphenyl)-N-(pyrimidin-2-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide?

The InChIKey is JBRKFRIPYKBFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O6S/c1-35-17-7-3-6-16(31)20(17)30-21(15-5-2-8-19(26-15)36-14-9-10-14)27-28-22(30)23(32)29-37(33,34)13-18-24-11-4-12-25-18/h3-4,6-8,11-12,14,31H,9-10,13H2,1H3,(H,29,32).

What are the key properties of 5-(6-cyclopropyloxy-2-pyridinyl)-4-(2-hydroxy-6-methoxyphenyl)-N-(pyrimidin-2-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide?

5-(6-cyclopropyloxy-2-pyridinyl)-4-(2-hydroxy-6-methoxyphenyl)-N-(pyrimidin-2-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 521.52 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-cyclopropyloxy-2-pyridinyl)-4-(2-hydroxy-6-methoxyphenyl)-N-(pyrimidin-2-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 176545074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).