N-[(4-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C25H26ClN5O2S — CID 137279546

About N-[(4-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[(4-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 137279546) has the molecular formula C25H26ClN5O2S and a molecular weight of 496.04 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 137279546
• Molecular Formula: C25H26ClN5O2S
• Molecular Weight: 496.04 g/mol
• Exact Mass: 495.15
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: CC(Sc1nnc(-c2c[nH]c3ccccc23)n1CC1CCCO1)C(=O)NCc1ccc(Cl)cc1
• InChI: InChI=1S/C25H26ClN5O2S/c1-16(24(32)28-13-17-8-10-18(26)11-9-17)34-25-30-29-23(31(25)15-19-5-4-12-33-19)21-14-27-22-7-3-2-6-20(21)22/h2-3,6-11,14,16,19,27H,4-5,12-13,15H2,1H3,(H,28,32)
• InChIKey: RHTZVMMKGOFZBY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.04
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 137279546) is N-[(4-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(-c2c[nH]c3ccccc23)n1CC1CCCO1)C(=O)NCc1ccc(Cl)cc1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is RHTZVMMKGOFZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2S/c1-16(24(32)28-13-17-8-10-18(26)11-9-17)34-25-30-29-23(31(25)15-19-5-4-12-33-19)21-14-27-22-7-3-2-6-20(21)22/h2-3,6-11,14,16,19,27H,4-5,12-13,15H2,1H3,(H,28,32).

What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

N-[(4-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 496.04 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 137279546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).