methyl 1-[[4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate

C15H12ClFN6O2S — CID 19586791

IUPACmethyl 1-[[4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(CSc2nncn2/N=C/c2c(F)cccc2Cl)n1
InChIInChI=1S/C15H12ClFN6O2S/c1-25-14(24)13-5-6-22(21-13)9-26-15-20-18-8-23(15)19-7-10-11(16)3-2-4-12(10)17/h2-8H,9H2,1H3/b19-7+
InChIKeyGPNAWRSTNOLFFD-FBCYGCLPSA-N
MW394.82 g/mol
LogP2.69
Rot. Bonds6

About methyl 1-[[4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate

methyl 1-[[4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate (PubChem CID 19586791) has the molecular formula C15H12ClFN6O2S and a molecular weight of 394.82 g/mol. Its IUPAC name is methyl 1-[[4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate
PubChem CID19586791
Molecular FormulaC15H12ClFN6O2S
Molecular Weight394.82 g/mol
Exact Mass394.04
IUPAC Namemethyl 1-[[4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(CSc2nncn2/N=C/c2c(F)cccc2Cl)n1
InChIInChI=1S/C15H12ClFN6O2S/c1-25-14(24)13-5-6-22(21-13)9-26-15-20-18-8-23(15)19-7-10-11(16)3-2-4-12(10)17/h2-8H,9H2,1H3/b19-7+
InChIKeyGPNAWRSTNOLFFD-FBCYGCLPSA-N
XLogP2.69
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine
CID 6863736
methyl 1-[[4-[[5-(phenoxymethyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate
CID 71834204
methyl 1-[[4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate
CID 51388907
(Z)-1-(2-chloro-6-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
CID 9244521
4-bromo-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide
CID 5433153
methyl 1-propylpyrazole-3-carboxylate
CID 25247474
1-(2-chloro-6-fluorophenyl)-N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]methanimine
CID 3452365
(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3,4-dimethoxyphenyl)methanimine
CID 7574946
methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate
CID 7017513
N-[(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 4166236
N'-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)propanediamide
CID 94847587
1-[(2,6-dichlorophenoxy)methyl]-N-(2-fluorophenyl)pyrazole-3-carboxamide
CID 17021920

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[[4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate (CID 19586791) is methyl 1-[[4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[[4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[[4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate is COC(=O)c1ccn(CSc2nncn2/N=C/c2c(F)cccc2Cl)n1.
What is the InChIKey of methyl 1-[[4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate?
The InChIKey is GPNAWRSTNOLFFD-FBCYGCLPSA-N. The full InChI is InChI=1S/C15H12ClFN6O2S/c1-25-14(24)13-5-6-22(21-13)9-26-15-20-18-8-23(15)19-7-10-11(16)3-2-4-12(10)17/h2-8H,9H2,1H3/b19-7+.
What are the key properties of methyl 1-[[4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate?
methyl 1-[[4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate has a molecular weight of 394.82 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 19586791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).