4-[4-(3-chlorophenyl)-5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N-(cyclohexa-1,5-dien-1-ylmethyl)butanamide

C26H29ClN4OS — CID 67559723

About 4-[4-(3-chlorophenyl)-5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N-(cyclohexa-1,5-dien-1-ylmethyl)butanamide

4-[4-(3-chlorophenyl)-5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N-(cyclohexa-1,5-dien-1-ylmethyl)butanamide (PubChem CID 67559723) has the molecular formula C26H29ClN4OS and a molecular weight of 481.07 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)-5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N-(cyclohexa-1,5-dien-1-ylmethyl)butanamide.

Molecular Properties

• Compound Name: 4-[4-(3-chlorophenyl)-5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N-(cyclohexa-1,5-dien-1-ylmethyl)butanamide
• PubChem CID: 67559723
• Molecular Formula: C26H29ClN4OS
• Molecular Weight: 481.07 g/mol
• Exact Mass: 480.18
• IUPAC Name: 4-[4-(3-chlorophenyl)-5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N-(cyclohexa-1,5-dien-1-ylmethyl)butanamide
• SMILES: O=C(CCCc1nnc(SCC2=CC=CCC2)n1-c1cccc(Cl)c1)NCC1=CCCC=C1
• InChI: InChI=1S/C26H29ClN4OS/c27-22-13-7-14-23(17-22)31-24(29-30-26(31)33-19-21-11-5-2-6-12-21)15-8-16-25(32)28-18-20-9-3-1-4-10-20/h2-3,5,7,9-11,13-14,17H,1,4,6,8,12,15-16,18-19H2,(H,28,32)
• InChIKey: WLAQQZDPKGPTNB-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.07
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)-5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N-(cyclohexa-1,5-dien-1-ylmethyl)butanamide?

The IUPAC name of 4-[4-(3-chlorophenyl)-5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N-(cyclohexa-1,5-dien-1-ylmethyl)butanamide (CID 67559723) is 4-[4-(3-chlorophenyl)-5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N-(cyclohexa-1,5-dien-1-ylmethyl)butanamide.

What is the SMILES notation for 4-[4-(3-chlorophenyl)-5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N-(cyclohexa-1,5-dien-1-ylmethyl)butanamide?

The canonical SMILES for 4-[4-(3-chlorophenyl)-5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N-(cyclohexa-1,5-dien-1-ylmethyl)butanamide is O=C(CCCc1nnc(SCC2=CC=CCC2)n1-c1cccc(Cl)c1)NCC1=CCCC=C1.

What is the InChIKey of 4-[4-(3-chlorophenyl)-5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N-(cyclohexa-1,5-dien-1-ylmethyl)butanamide?

The InChIKey is WLAQQZDPKGPTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4OS/c27-22-13-7-14-23(17-22)31-24(29-30-26(31)33-19-21-11-5-2-6-12-21)15-8-16-25(32)28-18-20-9-3-1-4-10-20/h2-3,5,7,9-11,13-14,17H,1,4,6,8,12,15-16,18-19H2,(H,28,32).

What are the key properties of 4-[4-(3-chlorophenyl)-5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N-(cyclohexa-1,5-dien-1-ylmethyl)butanamide?

4-[4-(3-chlorophenyl)-5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N-(cyclohexa-1,5-dien-1-ylmethyl)butanamide has a molecular weight of 481.07 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-chlorophenyl)-5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N-(cyclohexa-1,5-dien-1-ylmethyl)butanamide is sourced from PubChem (CID 67559723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).