5-(4-chlorophenyl)-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide;sulfane

C20H18ClN7OS — CID 160976692

About 5-(4-chlorophenyl)-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide;sulfane

5-(4-chlorophenyl)-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide;sulfane (PubChem CID 160976692) has the molecular formula C20H18ClN7OS and a molecular weight of 439.93 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide;sulfane.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide;sulfane
• PubChem CID: 160976692
• Molecular Formula: C20H18ClN7OS
• Molecular Weight: 439.93 g/mol
• Exact Mass: 439.10
• IUPAC Name: 5-(4-chlorophenyl)-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide;sulfane
• SMILES: C[C@@H](NC(=O)c1cncc(-c2ccc(Cl)cc2)c1)c1ncnn1-c1ncccn1.S
• InChI: InChI=1S/C20H16ClN7O.H2S/c1-13(18-25-12-26-28(18)20-23-7-2-8-24-20)27-19(29)16-9-15(10-22-11-16)14-3-5-17(21)6-4-14;/h2-13H,1H3,(H,27,29);1H2/t13-;/m1./s1
• InChIKey: SYYUCVITBTZDKQ-BTQNPOSSSA-N
• XLogP: 3.38
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.93
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide;sulfane?

The IUPAC name of 5-(4-chlorophenyl)-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide;sulfane (CID 160976692) is 5-(4-chlorophenyl)-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide;sulfane.

What is the SMILES notation for 5-(4-chlorophenyl)-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide;sulfane?

The canonical SMILES for 5-(4-chlorophenyl)-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide;sulfane is C[C@@H](NC(=O)c1cncc(-c2ccc(Cl)cc2)c1)c1ncnn1-c1ncccn1.S.

What is the InChIKey of 5-(4-chlorophenyl)-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide;sulfane?

The InChIKey is SYYUCVITBTZDKQ-BTQNPOSSSA-N. The full InChI is InChI=1S/C20H16ClN7O.H2S/c1-13(18-25-12-26-28(18)20-23-7-2-8-24-20)27-19(29)16-9-15(10-22-11-16)14-3-5-17(21)6-4-14;/h2-13H,1H3,(H,27,29);1H2/t13-;/m1./s1.

What are the key properties of 5-(4-chlorophenyl)-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide;sulfane?

5-(4-chlorophenyl)-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide;sulfane has a molecular weight of 439.93 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide;sulfane is sourced from PubChem (CID 160976692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).