(Z)-1-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine

C20H17ClN6 — CID 9028217

IUPAC(Z)-1-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=N\n1cnnc1-c1ccccc1
InChIInChI=1S/C20H17ClN6/c1-15-18(19(21)26(25-15)13-16-8-4-2-5-9-16)12-23-27-14-22-24-20(27)17-10-6-3-7-11-17/h2-12,14H,13H2,1H3/b23-12-
InChIKeyZZMKAKPPIXAZJY-FMCGGJTJSA-N
MW376.85 g/mol
LogP4.03
Rot. Bonds5

About (Z)-1-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine

(Z)-1-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 9028217) has the molecular formula C20H17ClN6 and a molecular weight of 376.85 g/mol. Its IUPAC name is (Z)-1-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
PubChem CID9028217
Molecular FormulaC20H17ClN6
Molecular Weight376.85 g/mol
Exact Mass376.12
IUPAC Name(Z)-1-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=N\n1cnnc1-c1ccccc1
InChIInChI=1S/C20H17ClN6/c1-15-18(19(21)26(25-15)13-16-8-4-2-5-9-16)12-23-27-14-22-24-20(27)17-10-6-3-7-11-17/h2-12,14H,13H2,1H3/b23-12-
InChIKeyZZMKAKPPIXAZJY-FMCGGJTJSA-N
XLogP4.03
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9028333
(Z)-1-(10-chloroanthracen-9-yl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9027718
(Z)-1-(4-chlorophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9027661
[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea
CID 6909076
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridin-2-amine
CID 3464689
1-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]naphthalen-2-ol
CID 135771174
(Z)-1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9028599
N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]phthalazin-1-amine
CID 7930178
(E)-1-(2-methyl-1H-indol-3-yl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 135771176
ethyl N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]carbamate
CID 6909082
4-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid
CID 25379440
(Z)-1-(2-chloro-5-nitrophenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9028049

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine (CID 9028217) is (Z)-1-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine is Cc1nn(Cc2ccccc2)c(Cl)c1/C=N\n1cnnc1-c1ccccc1.
What is the InChIKey of (Z)-1-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is ZZMKAKPPIXAZJY-FMCGGJTJSA-N. The full InChI is InChI=1S/C20H17ClN6/c1-15-18(19(21)26(25-15)13-16-8-4-2-5-9-16)12-23-27-14-22-24-20(27)17-10-6-3-7-11-17/h2-12,14H,13H2,1H3/b23-12-.
What are the key properties of (Z)-1-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine?
(Z)-1-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 376.85 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 9028217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).