2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide

C18H24FN5OS — CID 9317827

IUPAC2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide
SMILESC=CCn1c(-c2ccc(F)cc2)nn(CN(C)CC(=O)NC(C)C)c1=S
InChIInChI=1S/C18H24FN5OS/c1-5-10-23-17(14-6-8-15(19)9-7-14)21-24(18(23)26)12-22(4)11-16(25)20-13(2)3/h5-9,13H,1,10-12H2,2-4H3,(H,20,25)
InChIKeyIORYXQJGBBRVQE-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.82
Rot. Bonds8

About 2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide

2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide (PubChem CID 9317827) has the molecular formula C18H24FN5OS and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide
PubChem CID9317827
Molecular FormulaC18H24FN5OS
Molecular Weight377.49 g/mol
Exact Mass377.17
IUPAC Name2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide
SMILESC=CCn1c(-c2ccc(F)cc2)nn(CN(C)CC(=O)NC(C)C)c1=S
InChIInChI=1S/C18H24FN5OS/c1-5-10-23-17(14-6-8-15(19)9-7-14)21-24(18(23)26)12-22(4)11-16(25)20-13(2)3/h5-9,13H,1,10-12H2,2-4H3,(H,20,25)
InChIKeyIORYXQJGBBRVQE-UHFFFAOYSA-N
XLogP2.82
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide 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-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide
CID 9317858
N-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
CID 9281152
2-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide
CID 9317582
2-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide
CID 9317572
methyl (2R)-4-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate
CID 9233591
[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium
CID 9319055
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium
CID 9242979
2-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl-methylamino]-N-propan-2-ylacetamide
CID 9317676
2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide
CID 9281068
4-[[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide
CID 27393052
2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7876618
2-[[4-(4-fluorophenyl)-4-oxobutyl]-methylamino]-N-propan-2-ylacetamide
CID 60696268

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide (CID 9317827) is 2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide is C=CCn1c(-c2ccc(F)cc2)nn(CN(C)CC(=O)NC(C)C)c1=S.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide?
The InChIKey is IORYXQJGBBRVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5OS/c1-5-10-23-17(14-6-8-15(19)9-7-14)21-24(18(23)26)12-22(4)11-16(25)20-13(2)3/h5-9,13H,1,10-12H2,2-4H3,(H,20,25).
What are the key properties of 2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide?
2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide has a molecular weight of 377.49 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 9317827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).