N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C18H15ClFN5OS — CID 7985090

IUPACN-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCn1cnnc1SCc1ccc(C(=O)N/N=C\c2c(F)cccc2Cl)cc1
InChIInChI=1S/C18H15ClFN5OS/c1-25-11-22-24-18(25)27-10-12-5-7-13(8-6-12)17(26)23-21-9-14-15(19)3-2-4-16(14)20/h2-9,11H,10H2,1H3,(H,23,26)/b21-9-
InChIKeyCCLSADFCKWSNOK-NKVSQWTQSA-N
MW403.87 g/mol
LogP3.66
Rot. Bonds6

About N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 7985090) has the molecular formula C18H15ClFN5OS and a molecular weight of 403.87 g/mol. Its IUPAC name is N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID7985090
Molecular FormulaC18H15ClFN5OS
Molecular Weight403.87 g/mol
Exact Mass403.07
IUPAC NameN-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCn1cnnc1SCc1ccc(C(=O)N/N=C\c2c(F)cccc2Cl)cc1
InChIInChI=1S/C18H15ClFN5OS/c1-25-11-22-24-18(25)27-10-12-5-7-13(8-6-12)17(26)23-21-9-14-15(19)3-2-4-16(14)20/h2-9,11H,10H2,1H3,(H,23,26)/b21-9-
InChIKeyCCLSADFCKWSNOK-NKVSQWTQSA-N
XLogP3.66
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-phenylbutylideneamino]benzamide
CID 6383832
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
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzamide
CID 6377392
N'-[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-fluorobenzohydrazide
CID 4804329
2-chloro-6-fluoro-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide
CID 25479197
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)-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
N-[(Z)-(3-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 8045113

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 7985090) is N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is Cn1cnnc1SCc1ccc(C(=O)N/N=C\c2c(F)cccc2Cl)cc1.
What is the InChIKey of N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is CCLSADFCKWSNOK-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H15ClFN5OS/c1-25-11-22-24-18(25)27-10-12-5-7-13(8-6-12)17(26)23-21-9-14-15(19)3-2-4-16(14)20/h2-9,11H,10H2,1H3,(H,23,26)/b21-9-.
What are the key properties of N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 403.87 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 7985090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).