4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide

C25H31N5OS — CID 42741909

IUPAC4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
SMILESO=C(CCCSc1nnc(Cc2ccccc2)n1-c1ccccc1)NCCN1CCCC1
InChIInChI=1S/C25H31N5OS/c31-24(26-15-18-29-16-7-8-17-29)14-9-19-32-25-28-27-23(20-21-10-3-1-4-11-21)30(25)22-12-5-2-6-13-22/h1-6,10-13H,7-9,14-20H2,(H,26,31)
InChIKeyAQIUBPSGUWCOND-UHFFFAOYSA-N
MW449.62 g/mol
LogP3.94
Rot. Bonds11

About 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide

4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide (PubChem CID 42741909) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide.

Molecular Properties

Compound Name4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
PubChem CID42741909
Molecular FormulaC25H31N5OS
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Name4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
SMILESO=C(CCCSc1nnc(Cc2ccccc2)n1-c1ccccc1)NCCN1CCCC1
InChIInChI=1S/C25H31N5OS/c31-24(26-15-18-29-16-7-8-17-29)14-9-19-32-25-28-27-23(20-21-10-3-1-4-11-21)30(25)22-12-5-2-6-13-22/h1-6,10-13H,7-9,14-20H2,(H,26,31)
InChIKeyAQIUBPSGUWCOND-UHFFFAOYSA-N
XLogP3.94
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide with MolForge

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Related Compounds

5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)pentanamide
CID 42741883
4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
CID 3950732
4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide
CID 42741923
4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
CID 42734479
ethyl 4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazine-1-carboxylate
CID 42741916
3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 2978633
5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpentanamide
CID 42730810
N-(2-acetylphenyl)-4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 51492550
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 42411528
N-(2-morpholin-4-ylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 42741449
4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
CID 42730769
5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylpentanamide
CID 4693023

Frequently Asked Questions

What is the IUPAC name of 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide?
The IUPAC name of 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide (CID 42741909) is 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide.
What is the SMILES notation for 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide?
The canonical SMILES for 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide is O=C(CCCSc1nnc(Cc2ccccc2)n1-c1ccccc1)NCCN1CCCC1.
What is the InChIKey of 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide?
The InChIKey is AQIUBPSGUWCOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS/c31-24(26-15-18-29-16-7-8-17-29)14-9-19-32-25-28-27-23(20-21-10-3-1-4-11-21)30(25)22-12-5-2-6-13-22/h1-6,10-13H,7-9,14-20H2,(H,26,31).
What are the key properties of 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide?
4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide has a molecular weight of 449.62 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide is sourced from PubChem (CID 42741909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).