N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine

C21H18ClN7O — CID 20846846

IUPACN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine
SMILESCOc1ccc(-c2cnnc(N/N=C/c3c(C)nn(-c4ccccc4)c3Cl)n2)cc1
InChIInChI=1S/C21H18ClN7O/c1-14-18(20(22)29(28-14)16-6-4-3-5-7-16)12-23-26-21-25-19(13-24-27-21)15-8-10-17(30-2)11-9-15/h3-13H,1-2H3,(H,25,26,27)/b23-12+
InChIKeySRWRLIUIYORIFS-FSJBWODESA-N
MW419.88 g/mol
LogP4.14
Rot. Bonds6

About N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine

N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine (PubChem CID 20846846) has the molecular formula C21H18ClN7O and a molecular weight of 419.88 g/mol. Its IUPAC name is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine
PubChem CID20846846
Molecular FormulaC21H18ClN7O
Molecular Weight419.88 g/mol
Exact Mass419.13
IUPAC NameN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine
SMILESCOc1ccc(-c2cnnc(N/N=C/c3c(C)nn(-c4ccccc4)c3Cl)n2)cc1
InChIInChI=1S/C21H18ClN7O/c1-14-18(20(22)29(28-14)16-6-4-3-5-7-16)12-23-26-21-25-19(13-24-27-21)15-8-10-17(30-2)11-9-15/h3-13H,1-2H3,(H,25,26,27)/b23-12+
InChIKeySRWRLIUIYORIFS-FSJBWODESA-N
XLogP4.14
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-{2-[5-(4-Methoxyphenyl)-1,2,4-triazin-3-YL]hydrazin-1-ylidene}methyl]phenol
CID 135439774
5-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 655783
2-(4-Methoxyphenyl)-6-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 754802
5-methyl-N-[3-(methyloxy)phenyl]-7-phenylimidazo[5,1-f][1,2,4]triazin-2-amine
CID 11174936
N-[(3-chlorophenyl) methyl]-3-(6-methoxy-3-pyridyl)imidazo [1,2-b]pyridazin-6-amine
CID 45489227
3-(4-methoxyphenyl)-N-phenyl-2H-pyrazolo[3,4-b]pyridin-5-amine
CID 164610621
4-Chloro-6-[4-[(3-methoxyphenyl)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-amine
CID 164625093
4-Chloro-6-[4-[(2-methoxyphenyl)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-amine
CID 166101473
4-Chloro-6-[1-methyl-4-[(2-phenoxyphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine
CID 166101864
4-(Imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-pyrazole
CID 41673734
as-Triazine, 3-hydrazino-5-(4-methoxyphenyl)-
CID 3042264
7-(4-Methoxyphenyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 2223398

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine?
The IUPAC name of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine (CID 20846846) is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine?
The canonical SMILES for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine is COc1ccc(-c2cnnc(N/N=C/c3c(C)nn(-c4ccccc4)c3Cl)n2)cc1.
What is the InChIKey of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine?
The InChIKey is SRWRLIUIYORIFS-FSJBWODESA-N. The full InChI is InChI=1S/C21H18ClN7O/c1-14-18(20(22)29(28-14)16-6-4-3-5-7-16)12-23-26-21-25-19(13-24-27-21)15-8-10-17(30-2)11-9-15/h3-13H,1-2H3,(H,25,26,27)/b23-12+.
What are the key properties of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine?
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine has a molecular weight of 419.88 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 20846846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).