4-[(3,5-difluorobenzoyl)amino]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxybenzamide

C19H17F2N5O3S — CID 56576043

IUPAC4-[(3,5-difluorobenzoyl)amino]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxybenzamide
SMILESCCn1c(CNC(=O)c2ccc(NC(=O)c3cc(F)cc(F)c3)cc2O)n[nH]c1=S
InChIInChI=1S/C19H17F2N5O3S/c1-2-26-16(24-25-19(26)30)9-22-18(29)14-4-3-13(8-15(14)27)23-17(28)10-5-11(20)7-12(21)6-10/h3-8,27H,2,9H2,1H3,(H,22,29)(H,23,28)(H,25,30)
InChIKeyMUZKNTLVLCOVAH-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.13
Rot. Bonds6

About 4-[(3,5-difluorobenzoyl)amino]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxybenzamide

4-[(3,5-difluorobenzoyl)amino]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxybenzamide (PubChem CID 56576043) has the molecular formula C19H17F2N5O3S and a molecular weight of 433.44 g/mol. Its IUPAC name is 4-[(3,5-difluorobenzoyl)amino]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name4-[(3,5-difluorobenzoyl)amino]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxybenzamide
PubChem CID56576043
Molecular FormulaC19H17F2N5O3S
Molecular Weight433.44 g/mol
Exact Mass433.10
IUPAC Name4-[(3,5-difluorobenzoyl)amino]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxybenzamide
SMILESCCn1c(CNC(=O)c2ccc(NC(=O)c3cc(F)cc(F)c3)cc2O)n[nH]c1=S
InChIInChI=1S/C19H17F2N5O3S/c1-2-26-16(24-25-19(26)30)9-22-18(29)14-4-3-13(8-15(14)27)23-17(28)10-5-11(20)7-12(21)6-10/h3-8,27H,2,9H2,1H3,(H,22,29)(H,23,28)(H,25,30)
InChIKeyMUZKNTLVLCOVAH-UHFFFAOYSA-N
XLogP3.13
TPSA112.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,5-difluorobenzoyl)amino]-2-hydroxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 60572609
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
CID 1092803
1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trifluorophenyl)urea
CID 71864258
4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide
CID 56535930
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenoxy)acetamide
CID 99804477
4-[(3,5-difluorobenzoyl)amino]-N-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]-2-hydroxybenzamide
CID 100702200
4-[(3,5-difluorobenzoyl)amino]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-2-hydroxybenzamide
CID 56562302
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 56535931
1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-(methoxymethyl)phenyl]urea
CID 99564755
5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
CID 56543559
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 56543652
4-[(3,5-difluorobenzoyl)amino]-N-[1-(furan-2-yl)ethyl]-2-hydroxybenzamide
CID 86832004

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorobenzoyl)amino]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxybenzamide?
The IUPAC name of 4-[(3,5-difluorobenzoyl)amino]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxybenzamide (CID 56576043) is 4-[(3,5-difluorobenzoyl)amino]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxybenzamide.
What is the SMILES notation for 4-[(3,5-difluorobenzoyl)amino]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxybenzamide?
The canonical SMILES for 4-[(3,5-difluorobenzoyl)amino]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxybenzamide is CCn1c(CNC(=O)c2ccc(NC(=O)c3cc(F)cc(F)c3)cc2O)n[nH]c1=S.
What is the InChIKey of 4-[(3,5-difluorobenzoyl)amino]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxybenzamide?
The InChIKey is MUZKNTLVLCOVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O3S/c1-2-26-16(24-25-19(26)30)9-22-18(29)14-4-3-13(8-15(14)27)23-17(28)10-5-11(20)7-12(21)6-10/h3-8,27H,2,9H2,1H3,(H,22,29)(H,23,28)(H,25,30).
What are the key properties of 4-[(3,5-difluorobenzoyl)amino]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxybenzamide?
4-[(3,5-difluorobenzoyl)amino]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxybenzamide has a molecular weight of 433.44 g/mol, XLogP of 3.13, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorobenzoyl)amino]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxybenzamide is sourced from PubChem (CID 56576043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).