3-fluoro-4-methoxy-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide

C19H18FN5O3S — CID 18274823

IUPAC3-fluoro-4-methoxy-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)c2ccc(CSc3nncn3C)cc2)cc1F
InChIInChI=1S/C19H18FN5O3S/c1-25-11-21-24-19(25)29-10-12-3-5-13(6-4-12)17(26)22-23-18(27)14-7-8-16(28-2)15(20)9-14/h3-9,11H,10H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyAAOOGIYZAOAKHR-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.33
Rot. Bonds6

About 3-fluoro-4-methoxy-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide

3-fluoro-4-methoxy-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide (PubChem CID 18274823) has the molecular formula C19H18FN5O3S and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide
PubChem CID18274823
Molecular FormulaC19H18FN5O3S
Molecular Weight415.45 g/mol
Exact Mass415.11
IUPAC Name3-fluoro-4-methoxy-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)c2ccc(CSc3nncn3C)cc2)cc1F
InChIInChI=1S/C19H18FN5O3S/c1-25-11-21-24-19(25)29-10-12-3-5-13(6-4-12)17(26)22-23-18(27)14-7-8-16(28-2)15(20)9-14/h3-9,11H,10H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyAAOOGIYZAOAKHR-UHFFFAOYSA-N
XLogP2.33
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluorophenyl)-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]furan-2-carbohydrazide
CID 24502732
N-[(2-bromo-3,6-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 3519227
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 47003904
N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]-2-(phenoxymethyl)benzohydrazide
CID 24513930
4-fluoro-N-[3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 24636444
N-[(Z)-1-(2-fluorophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 7987781
N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 42992686
1-(3-methylsulfanylpropyl)-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]amino]thiourea
CID 8625599
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide
CID 7959496
2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345060
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-[(2R)-2-phenylpropylidene]amino]benzamide
CID 9239934
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 42991364

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide?
The IUPAC name of 3-fluoro-4-methoxy-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide (CID 18274823) is 3-fluoro-4-methoxy-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide.
What is the SMILES notation for 3-fluoro-4-methoxy-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide?
The canonical SMILES for 3-fluoro-4-methoxy-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide is COc1ccc(C(=O)NNC(=O)c2ccc(CSc3nncn3C)cc2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide?
The InChIKey is AAOOGIYZAOAKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3S/c1-25-11-21-24-19(25)29-10-12-3-5-13(6-4-12)17(26)22-23-18(27)14-7-8-16(28-2)15(20)9-14/h3-9,11H,10H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 3-fluoro-4-methoxy-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide?
3-fluoro-4-methoxy-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide has a molecular weight of 415.45 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide is sourced from PubChem (CID 18274823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).