2-chloro-6-fluoro-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide

C18H15ClFN5O2S — CID 25479197

IUPAC2-chloro-6-fluoro-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide
SMILESCn1cnnc1SCc1ccc(C(=O)NNC(=O)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C18H15ClFN5O2S/c1-25-10-21-24-18(25)28-9-11-5-7-12(8-6-11)16(26)22-23-17(27)15-13(19)3-2-4-14(15)20/h2-8,10H,9H2,1H3,(H,22,26)(H,23,27)
InChIKeyHOPUPTCIKBANOX-UHFFFAOYSA-N
MW419.87 g/mol
LogP2.97
Rot. Bonds5

About 2-chloro-6-fluoro-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide

2-chloro-6-fluoro-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide (PubChem CID 25479197) has the molecular formula C18H15ClFN5O2S and a molecular weight of 419.87 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide
PubChem CID25479197
Molecular FormulaC18H15ClFN5O2S
Molecular Weight419.87 g/mol
Exact Mass419.06
IUPAC Name2-chloro-6-fluoro-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide
SMILESCn1cnnc1SCc1ccc(C(=O)NNC(=O)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C18H15ClFN5O2S/c1-25-10-21-24-18(25)28-9-11-5-7-12(8-6-11)16(26)22-23-17(27)15-13(19)3-2-4-14(15)20/h2-8,10H,9H2,1H3,(H,22,26)(H,23,27)
InChIKeyHOPUPTCIKBANOX-UHFFFAOYSA-N
XLogP2.97
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzohydrazide
CID 2360211
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9671934
4-chloro-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 2515041
N'-[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-fluorobenzohydrazide
CID 4804329
4-fluoro-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 2105349
2-fluoro-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 7509321
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 7752467
N-[(Z)-(2-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 7832011
N-[(Z)-1-(4-fluorophenyl)propylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 7935987
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 7985090
N-[(Z)-1-(2-fluorophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 7987781
N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 8045106

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide?
The IUPAC name of 2-chloro-6-fluoro-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide (CID 25479197) is 2-chloro-6-fluoro-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide.
What is the SMILES notation for 2-chloro-6-fluoro-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide?
The canonical SMILES for 2-chloro-6-fluoro-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide is Cn1cnnc1SCc1ccc(C(=O)NNC(=O)c2c(F)cccc2Cl)cc1.
What is the InChIKey of 2-chloro-6-fluoro-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide?
The InChIKey is HOPUPTCIKBANOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN5O2S/c1-25-10-21-24-18(25)28-9-11-5-7-12(8-6-11)16(26)22-23-17(27)15-13(19)3-2-4-14(15)20/h2-8,10H,9H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 2-chloro-6-fluoro-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide?
2-chloro-6-fluoro-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide has a molecular weight of 419.87 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide is sourced from PubChem (CID 25479197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).