2-fluoro-N-[(1S)-2-methyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide

C19H19FN4OS — CID 51894719

IUPAC2-fluoro-N-[(1S)-2-methyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C19H19FN4OS/c1-12(2)16(21-18(25)14-10-6-7-11-15(14)20)17-22-23-19(26)24(17)13-8-4-3-5-9-13/h3-12,16H,1-2H3,(H,21,25)(H,23,26)/t16-/m0/s1
InChIKeyWJUJUSZMSJTBKZ-INIZCTEOSA-N
MW370.45 g/mol
LogP4.20
Rot. Bonds5

About 2-fluoro-N-[(1S)-2-methyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide

2-fluoro-N-[(1S)-2-methyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide (PubChem CID 51894719) has the molecular formula C19H19FN4OS and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-fluoro-N-[(1S)-2-methyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(1S)-2-methyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide
PubChem CID51894719
Molecular FormulaC19H19FN4OS
Molecular Weight370.45 g/mol
Exact Mass370.13
IUPAC Name2-fluoro-N-[(1S)-2-methyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C19H19FN4OS/c1-12(2)16(21-18(25)14-10-6-7-11-15(14)20)17-22-23-19(26)24(17)13-8-4-3-5-9-13/h3-12,16H,1-2H3,(H,21,25)(H,23,26)/t16-/m0/s1
InChIKeyWJUJUSZMSJTBKZ-INIZCTEOSA-N
XLogP4.20
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[(1R)-2-methyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide
CID 51894721
N-[(1S)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-methylpropyl]benzamide
CID 1092763
4-fluoro-N-[(1S)-2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide
CID 7321209
2-fluoro-N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]benzamide
CID 9048819
2-fluoro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 1092797
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-fluorobenzamide
CID 4779807
5-[(2-fluorobenzoyl)amino]hexanoic acid
CID 82855274
N-(3,3-dimethylbutan-2-yl)-2-fluorobenzamide
CID 3713730
2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 689982
2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide
CID 78511668
N-(1,1-diphenylpropan-2-yl)-2-fluorobenzamide
CID 46432015
2-fluoro-N-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 940632

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1S)-2-methyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide?
The IUPAC name of 2-fluoro-N-[(1S)-2-methyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide (CID 51894719) is 2-fluoro-N-[(1S)-2-methyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(1S)-2-methyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide?
The canonical SMILES for 2-fluoro-N-[(1S)-2-methyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide is CC(C)[C@H](NC(=O)c1ccccc1F)c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 2-fluoro-N-[(1S)-2-methyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide?
The InChIKey is WJUJUSZMSJTBKZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19FN4OS/c1-12(2)16(21-18(25)14-10-6-7-11-15(14)20)17-22-23-19(26)24(17)13-8-4-3-5-9-13/h3-12,16H,1-2H3,(H,21,25)(H,23,26)/t16-/m0/s1.
What are the key properties of 2-fluoro-N-[(1S)-2-methyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide?
2-fluoro-N-[(1S)-2-methyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide has a molecular weight of 370.45 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1S)-2-methyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide is sourced from PubChem (CID 51894719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).