(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine

C14H13N7O2 — CID 9244483

IUPAC(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine
SMILESCc1cc(C)n(-c2nncn2/N=C\c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H13N7O2/c1-10-7-11(2)20(18-10)14-17-15-9-19(14)16-8-12-3-5-13(6-4-12)21(22)23/h3-9H,1-2H3/b16-8-
InChIKeySNISNTLTCHAWHH-PXNMLYILSA-N
MW311.31 g/mol
LogP1.87
Rot. Bonds4

About (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine

(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine (PubChem CID 9244483) has the molecular formula C14H13N7O2 and a molecular weight of 311.31 g/mol. Its IUPAC name is (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine.

Molecular Properties

Compound Name(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine
PubChem CID9244483
Molecular FormulaC14H13N7O2
Molecular Weight311.31 g/mol
Exact Mass311.11
IUPAC Name(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine
SMILESCc1cc(C)n(-c2nncn2/N=C\c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H13N7O2/c1-10-7-11(2)20(18-10)14-17-15-9-19(14)16-8-12-3-5-13(6-4-12)21(22)23/h3-9H,1-2H3/b16-8-
InChIKeySNISNTLTCHAWHH-PXNMLYILSA-N
XLogP1.87
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(5-nitrofuran-2-yl)methanimine
CID 9244516
N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-methoxyphenyl)methanimine
CID 4072667
4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol
CID 136720854
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-propoxyphenyl)methanimine
CID 9245112
1-(2,5-dimethoxy-4-nitrophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
CID 3495052
(Z)-1-(3-bromo-4-methoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
CID 9244975
N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
CID 771840
(Z)-1-(2-chlorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
CID 5373853
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-propoxyphenyl)methanimine
CID 9244953
4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol
CID 136720855
4-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol
CID 135699733
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-[3-methoxy-4-(2-methylpropoxy)phenyl]methanimine
CID 9244917

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine?
The IUPAC name of (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine (CID 9244483) is (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine.
What is the SMILES notation for (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine?
The canonical SMILES for (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine is Cc1cc(C)n(-c2nncn2/N=C\c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine?
The InChIKey is SNISNTLTCHAWHH-PXNMLYILSA-N. The full InChI is InChI=1S/C14H13N7O2/c1-10-7-11(2)20(18-10)14-17-15-9-19(14)16-8-12-3-5-13(6-4-12)21(22)23/h3-9H,1-2H3/b16-8-.
What are the key properties of (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine?
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine has a molecular weight of 311.31 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 9244483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).