4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide

C25H31N5OS — CID 3950732

IUPAC4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
SMILESO=C(CCCSc1nnc(-c2ccccc2)n1-c1ccccc1)NCCN1CCCCC1
InChIInChI=1S/C25H31N5OS/c31-23(26-16-19-29-17-8-3-9-18-29)15-10-20-32-25-28-27-24(21-11-4-1-5-12-21)30(25)22-13-6-2-7-14-22/h1-2,4-7,11-14H,3,8-10,15-20H2,(H,26,31)
InChIKeyDHTUHKCDJVBPOY-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.41
Rot. Bonds10

About 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide

4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide (PubChem CID 3950732) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide.

Molecular Properties

Compound Name4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
PubChem CID3950732
Molecular FormulaC25H31N5OS
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Name4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
SMILESO=C(CCCSc1nnc(-c2ccccc2)n1-c1ccccc1)NCCN1CCCCC1
InChIInChI=1S/C25H31N5OS/c31-23(26-16-19-29-17-8-3-9-18-29)15-10-20-32-25-28-27-24(21-11-4-1-5-12-21)30(25)22-13-6-2-7-14-22/h1-2,4-7,11-14H,3,8-10,15-20H2,(H,26,31)
InChIKeyDHTUHKCDJVBPOY-UHFFFAOYSA-N
XLogP4.41
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
CID 4211740
4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 42741909
N-(2-morpholin-4-ylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 42741449
N-(2-methoxyethyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 3544760
4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)butanamide
CID 42734352
4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
CID 42731014
5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]pentanamide
CID 42742266
4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)butanamide
CID 42741736
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 3976453
4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide
CID 42741734
N-(3,3-diphenylpropyl)-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42741712
4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylbutanamide
CID 42741591

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide?
The IUPAC name of 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide (CID 3950732) is 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide.
What is the SMILES notation for 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide?
The canonical SMILES for 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide is O=C(CCCSc1nnc(-c2ccccc2)n1-c1ccccc1)NCCN1CCCCC1.
What is the InChIKey of 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide?
The InChIKey is DHTUHKCDJVBPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS/c31-23(26-16-19-29-17-8-3-9-18-29)15-10-20-32-25-28-27-24(21-11-4-1-5-12-21)30(25)22-13-6-2-7-14-22/h1-2,4-7,11-14H,3,8-10,15-20H2,(H,26,31).
What are the key properties of 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide?
4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide has a molecular weight of 449.62 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide is sourced from PubChem (CID 3950732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).