N-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide

C25H25N5O2S — CID 135558632

About N-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide

N-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide (PubChem CID 135558632) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide
• PubChem CID: 135558632
• Molecular Formula: C25H25N5O2S
• Molecular Weight: 459.58 g/mol
• Exact Mass: 459.17
• IUPAC Name: N-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1
• InChI: InChI=1S/C25H25N5O2S/c1-15(2)24(32)27-17-9-7-16(8-10-17)22(31)14-33-25-29-28-23(30(25)18-11-12-18)20-13-26-21-6-4-3-5-19(20)21/h3-10,13,15,18,26H,11-12,14H2,1-2H3,(H,27,32)
• InChIKey: GAWHPFCJSUGLGR-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide (CID 135558632) is N-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1.

What is the InChIKey of N-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide?

The InChIKey is GAWHPFCJSUGLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-15(2)24(32)27-17-9-7-16(8-10-17)22(31)14-33-25-29-28-23(30(25)18-11-12-18)20-13-26-21-6-4-3-5-19(20)21/h3-10,13,15,18,26H,11-12,14H2,1-2H3,(H,27,32).

What are the key properties of N-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide?

N-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide has a molecular weight of 459.58 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 135558632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).