3-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C15H20N4OS — CID 47091511

IUPAC3-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCC(C)n1c(SCCC(N)=O)nnc1-c1ccccc1
InChIInChI=1S/C15H20N4OS/c1-3-11(2)19-14(12-7-5-4-6-8-12)17-18-15(19)21-10-9-13(16)20/h4-8,11H,3,9-10H2,1-2H3,(H2,16,20)
InChIKeyILEDSHILQNDTMU-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.88
Rot. Bonds7

About 3-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

3-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 47091511) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name3-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID47091511
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name3-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCC(C)n1c(SCCC(N)=O)nnc1-c1ccccc1
InChIInChI=1S/C15H20N4OS/c1-3-11(2)19-14(12-7-5-4-6-8-12)17-18-15(19)21-10-9-13(16)20/h4-8,11H,3,9-10H2,1-2H3,(H2,16,20)
InChIKeyILEDSHILQNDTMU-UHFFFAOYSA-N
XLogP2.88
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075012
2-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 52509273
2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43545709
3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51477169
3-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46691012
(3R)-3-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 94799292
2-[(4-butan-2-yl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43149452
ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 2517582
3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 26481476
N-butan-2-yl-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42734340
2-[[5-(4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71669098
N-butan-2-yl-4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42730645

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of 3-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 47091511) is 3-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for 3-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for 3-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCC(C)n1c(SCCC(N)=O)nnc1-c1ccccc1.
What is the InChIKey of 3-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is ILEDSHILQNDTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-3-11(2)19-14(12-7-5-4-6-8-12)17-18-15(19)21-10-9-13(16)20/h4-8,11H,3,9-10H2,1-2H3,(H2,16,20).
What are the key properties of 3-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
3-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 304.42 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 47091511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).