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

C14H17FN4OS — CID 7321209

IUPAC4-fluoro-N-[(1S)-2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)c1n[nH]c(=S)n1C
InChIInChI=1S/C14H17FN4OS/c1-8(2)11(12-17-18-14(21)19(12)3)16-13(20)9-4-6-10(15)7-5-9/h4-8,11H,1-3H3,(H,16,20)(H,18,21)/t11-/m0/s1
InChIKeyCILAGDYEOWVARC-NSHDSACASA-N
MW308.38 g/mol
LogP2.74
Rot. Bonds4

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

4-fluoro-N-[(1S)-2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide (PubChem CID 7321209) has the molecular formula C14H17FN4OS and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-fluoro-N-[(1S)-2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(1S)-2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide
PubChem CID7321209
Molecular FormulaC14H17FN4OS
Molecular Weight308.38 g/mol
Exact Mass308.11
IUPAC Name4-fluoro-N-[(1S)-2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)c1n[nH]c(=S)n1C
InChIInChI=1S/C14H17FN4OS/c1-8(2)11(12-17-18-14(21)19(12)3)16-13(20)9-4-6-10(15)7-5-9/h4-8,11H,1-3H3,(H,16,20)(H,18,21)/t11-/m0/s1
InChIKeyCILAGDYEOWVARC-NSHDSACASA-N
XLogP2.74
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.74
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-methyl-N-[(1R)-2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide
CID 97036896
4-methoxy-N-[(1R)-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 7269242
N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide
CID 71669085
N-[(1S)-1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-2-methylpropyl]benzamide
CID 1092763
4-fluoro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]benzamide
CID 7670865
4-fluoro-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]benzamide
CID 7670868
2-fluoro-N-[(1S)-2-methyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide
CID 51894719
2-fluoro-N-[(1R)-2-methyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide
CID 51894721
N-[1-(4-fluorophenyl)-2-methylpropyl]pyridine-4-carboxamide
CID 47009683
4-fluoro-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]benzamide
CID 9051637
N-[1-(4-fluorophenyl)-2-methylpropyl]-4-methylsulfonylbenzamide
CID 46828347
4-fluoro-N-[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide
CID 751122

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1S)-2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide?
The IUPAC name of 4-fluoro-N-[(1S)-2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide (CID 7321209) is 4-fluoro-N-[(1S)-2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(1S)-2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide?
The canonical SMILES for 4-fluoro-N-[(1S)-2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide is CC(C)[C@H](NC(=O)c1ccc(F)cc1)c1n[nH]c(=S)n1C.
What is the InChIKey of 4-fluoro-N-[(1S)-2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide?
The InChIKey is CILAGDYEOWVARC-NSHDSACASA-N. The full InChI is InChI=1S/C14H17FN4OS/c1-8(2)11(12-17-18-14(21)19(12)3)16-13(20)9-4-6-10(15)7-5-9/h4-8,11H,1-3H3,(H,16,20)(H,18,21)/t11-/m0/s1.
What are the key properties of 4-fluoro-N-[(1S)-2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide?
4-fluoro-N-[(1S)-2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide has a molecular weight of 308.38 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1S)-2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide is sourced from PubChem (CID 7321209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).