3-[3-[(R)-(2-methylphenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide

C23H22N4OS2 — CID 35500579

About 3-[3-[(R)-(2-methylphenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide

3-[3-[(R)-(2-methylphenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide (PubChem CID 35500579) has the molecular formula C23H22N4OS2 and a molecular weight of 434.59 g/mol. Its IUPAC name is 3-[3-[(R)-(2-methylphenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-[3-[(R)-(2-methylphenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 35500579
• Molecular Formula: C23H22N4OS2
• Molecular Weight: 434.59 g/mol
• Exact Mass: 434.12
• IUPAC Name: 3-[3-[(R)-(2-methylphenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
• SMILES: Cc1ccccc1[C@H](Sc1nnc(-c2cccs2)n1CCC(N)=O)c1ccccc1
• InChI: InChI=1S/C23H22N4OS2/c1-16-8-5-6-11-18(16)21(17-9-3-2-4-10-17)30-23-26-25-22(19-12-7-15-29-19)27(23)14-13-20(24)28/h2-12,15,21H,13-14H2,1H3,(H2,24,28)/t21-/m1/s1
• InChIKey: NEHOISJDYDMDPS-OAQYLSRUSA-N
• XLogP: 5.07
• TPSA: 73.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(R)-(2-methylphenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of 3-[3-[(R)-(2-methylphenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide (CID 35500579) is 3-[3-[(R)-(2-methylphenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide.

What is the SMILES notation for 3-[3-[(R)-(2-methylphenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?

The canonical SMILES for 3-[3-[(R)-(2-methylphenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide is Cc1ccccc1[C@H](Sc1nnc(-c2cccs2)n1CCC(N)=O)c1ccccc1.

What is the InChIKey of 3-[3-[(R)-(2-methylphenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?

The InChIKey is NEHOISJDYDMDPS-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22N4OS2/c1-16-8-5-6-11-18(16)21(17-9-3-2-4-10-17)30-23-26-25-22(19-12-7-15-29-19)27(23)14-13-20(24)28/h2-12,15,21H,13-14H2,1H3,(H2,24,28)/t21-/m1/s1.

What are the key properties of 3-[3-[(R)-(2-methylphenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?

3-[3-[(R)-(2-methylphenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide has a molecular weight of 434.59 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(R)-(2-methylphenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 35500579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).