2-fluoro-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide

C19H18FN5O2S — CID 34263991

IUPAC2-fluoro-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2ccccc2F)c1
InChIInChI=1S/C19H18FN5O2S/c1-12-5-4-6-13(11-12)17-22-24-19(28)25(17)10-9-16(26)21-23-18(27)14-7-2-3-8-15(14)20/h2-8,11H,9-10H2,1H3,(H,21,26)(H,23,27)(H,24,28)
InChIKeyORWGRPCRYCYRAA-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.91
Rot. Bonds5

About 2-fluoro-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide

2-fluoro-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide (PubChem CID 34263991) has the molecular formula C19H18FN5O2S and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-fluoro-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide.

Molecular Properties

Compound Name2-fluoro-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
PubChem CID34263991
Molecular FormulaC19H18FN5O2S
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC Name2-fluoro-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2ccccc2F)c1
InChIInChI=1S/C19H18FN5O2S/c1-12-5-4-6-13(11-12)17-22-24-19(28)25(17)10-9-16(26)21-23-18(27)14-7-2-3-8-15(14)20/h2-8,11H,9-10H2,1H3,(H,21,26)(H,23,27)(H,24,28)
InChIKeyORWGRPCRYCYRAA-UHFFFAOYSA-N
XLogP2.91
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 51274662
1-(4-fluorophenyl)-2,5-dimethyl-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]pyrrole-3-carbohydrazide
CID 24540790
4-bromo-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1H-pyrrole-2-carbohydrazide
CID 31598696
N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-propan-2-yloxybenzohydrazide
CID 24539242
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propan-2-ylpropanamide
CID 27648229
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
CID 78837274
N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 51274661
N-(3-hydroxypropyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 78854915
2-fluoro-N-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 940632
N-(6-methylheptan-2-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 51204931
N-(4-ethylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17394622
5-(4-fluorophenyl)-N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide
CID 24554183

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide?
The IUPAC name of 2-fluoro-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide (CID 34263991) is 2-fluoro-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide.
What is the SMILES notation for 2-fluoro-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide?
The canonical SMILES for 2-fluoro-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2ccccc2F)c1.
What is the InChIKey of 2-fluoro-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide?
The InChIKey is ORWGRPCRYCYRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2S/c1-12-5-4-6-13(11-12)17-22-24-19(28)25(17)10-9-16(26)21-23-18(27)14-7-2-3-8-15(14)20/h2-8,11H,9-10H2,1H3,(H,21,26)(H,23,27)(H,24,28).
What are the key properties of 2-fluoro-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide?
2-fluoro-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide has a molecular weight of 399.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide is sourced from PubChem (CID 34263991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).