4-fluoro-3-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide

C12H13FN4O2S — CID 131929584

IUPAC4-fluoro-3-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide
SMILESCOc1cc(C(=O)NCCSc2ncn[nH]2)ccc1F
InChIInChI=1S/C12H13FN4O2S/c1-19-10-6-8(2-3-9(10)13)11(18)14-4-5-20-12-15-7-16-17-12/h2-3,6-7H,4-5H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyNLQGBBNUROMZAS-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.47
Rot. Bonds6

About 4-fluoro-3-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide

4-fluoro-3-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide (PubChem CID 131929584) has the molecular formula C12H13FN4O2S and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-fluoro-3-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide
PubChem CID131929584
Molecular FormulaC12H13FN4O2S
Molecular Weight296.33 g/mol
Exact Mass296.07
IUPAC Name4-fluoro-3-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide
SMILESCOc1cc(C(=O)NCCSc2ncn[nH]2)ccc1F
InChIInChI=1S/C12H13FN4O2S/c1-19-10-6-8(2-3-9(10)13)11(18)14-4-5-20-12-15-7-16-17-12/h2-3,6-7H,4-5H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyNLQGBBNUROMZAS-UHFFFAOYSA-N
XLogP1.47
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromopropyl)-4-fluoro-3-methoxybenzamide
CID 81284858
N-(2-bromoethyl)-4-fluoro-3-methoxybenzamide
CID 81284787
4-fluoro-N-(3-hydroxybutyl)-3-methoxybenzamide
CID 81002545
1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
CID 121496466
4-fluoro-3-methoxy-N-(2-sulfamoylethyl)benzamide
CID 81049854
4-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-3-methoxybenzamide
CID 81284195
3-fluoro-4-methoxy-N-(2-phenylsulfanylethyl)benzamide
CID 9483134
1-(4-chlorophenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-2,3-dihydroindole-5-carboxamide
CID 100765315
6-[(4-fluoro-3-methoxybenzoyl)amino]hexanoic acid
CID 81283430
3,4-difluoro-N-[2-[[5-(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide
CID 18575390
4-fluoro-3-methoxy-N-prop-2-enylbenzamide
CID 80948629
1-(4-methoxy-3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 735700

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide?
The IUPAC name of 4-fluoro-3-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide (CID 131929584) is 4-fluoro-3-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide.
What is the SMILES notation for 4-fluoro-3-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide?
The canonical SMILES for 4-fluoro-3-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide is COc1cc(C(=O)NCCSc2ncn[nH]2)ccc1F.
What is the InChIKey of 4-fluoro-3-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide?
The InChIKey is NLQGBBNUROMZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2S/c1-19-10-6-8(2-3-9(10)13)11(18)14-4-5-20-12-15-7-16-17-12/h2-3,6-7H,4-5H2,1H3,(H,14,18)(H,15,16,17).
What are the key properties of 4-fluoro-3-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide?
4-fluoro-3-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide has a molecular weight of 296.33 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide is sourced from PubChem (CID 131929584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).