2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide

C17H21ClN4O2S — CID 18126715

IUPAC2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
SMILESC=CCn1c(SCC(=O)NC(C)COC)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN4O2S/c1-4-9-22-16(13-5-7-14(18)8-6-13)20-21-17(22)25-11-15(23)19-12(2)10-24-3/h4-8,12H,1,9-11H2,2-3H3,(H,19,23)
InChIKeySQQKONWEMZBTIL-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.03
Rot. Bonds9

About 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide

2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide (PubChem CID 18126715) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
PubChem CID18126715
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC Name2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
SMILESC=CCn1c(SCC(=O)NC(C)COC)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN4O2S/c1-4-9-22-16(13-5-7-14(18)8-6-13)20-21-17(22)25-11-15(23)19-12(2)10-24-3/h4-8,12H,1,9-11H2,2-3H3,(H,19,23)
InChIKeySQQKONWEMZBTIL-UHFFFAOYSA-N
XLogP3.03
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide 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-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2206741
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 7169028
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 7869663
N-(4-chlorophenyl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733088
N-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3388663
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7813708
N-[(4-chlorophenyl)methyl]-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733133
2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 7857578
1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 2048716
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 9340645
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 92509539
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2047451

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide (CID 18126715) is 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide is C=CCn1c(SCC(=O)NC(C)COC)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide?
The InChIKey is SQQKONWEMZBTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c1-4-9-22-16(13-5-7-14(18)8-6-13)20-21-17(22)25-11-15(23)19-12(2)10-24-3/h4-8,12H,1,9-11H2,2-3H3,(H,19,23).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide?
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide has a molecular weight of 380.90 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide is sourced from PubChem (CID 18126715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).