N-(3-azido-5-methyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine

C11H11N7O — CID 4157322

IUPACN-(3-azido-5-methyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(C=Nn2c(C)nnc2N=[N+]=[N-])cc1
InChIInChI=1S/C11H11N7O/c1-8-14-15-11(16-17-12)18(8)13-7-9-3-5-10(19-2)6-4-9/h3-7H,1-2H3
InChIKeyJNQWDXHIEXSKGW-UHFFFAOYSA-N
MW257.26 g/mol
LogP2.42
Rot. Bonds4

About N-(3-azido-5-methyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine

N-(3-azido-5-methyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine (PubChem CID 4157322) has the molecular formula C11H11N7O and a molecular weight of 257.26 g/mol. Its IUPAC name is N-(3-azido-5-methyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine.

Molecular Properties

Compound NameN-(3-azido-5-methyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine
PubChem CID4157322
Molecular FormulaC11H11N7O
Molecular Weight257.26 g/mol
Exact Mass257.10
IUPAC NameN-(3-azido-5-methyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(C=Nn2c(C)nnc2N=[N+]=[N-])cc1
InChIInChI=1S/C11H11N7O/c1-8-14-15-11(16-17-12)18(8)13-7-9-3-5-10(19-2)6-4-9/h3-7H,1-2H3
InChIKeyJNQWDXHIEXSKGW-UHFFFAOYSA-N
XLogP2.42
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
CID 4776080
(E)-[4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-yl]imino-iminoazanium
CID 73253745
(E)-N-[4-[(E)-benzylideneamino]-5-methyl-1,2,4-triazol-3-yl]-1-phenylmethanimine
CID 172916281
(E)-1-(4-chlorophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
CID 5337680
1-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 759377
methyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 760472
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine
CID 726906
1-(4-bromophenyl)-N-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]methanimine
CID 3286004
(E)-N-(3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine
CID 6863722
(Z)-1-(4-fluorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521680
3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 22693713
1-[(E)-(4-methoxyphenyl)methylideneamino]benzimidazol-2-amine
CID 6858525

Frequently Asked Questions

What is the IUPAC name of N-(3-azido-5-methyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine?
The IUPAC name of N-(3-azido-5-methyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine (CID 4157322) is N-(3-azido-5-methyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine.
What is the SMILES notation for N-(3-azido-5-methyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine?
The canonical SMILES for N-(3-azido-5-methyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine is COc1ccc(C=Nn2c(C)nnc2N=[N+]=[N-])cc1.
What is the InChIKey of N-(3-azido-5-methyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine?
The InChIKey is JNQWDXHIEXSKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N7O/c1-8-14-15-11(16-17-12)18(8)13-7-9-3-5-10(19-2)6-4-9/h3-7H,1-2H3.
What are the key properties of N-(3-azido-5-methyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine?
N-(3-azido-5-methyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine has a molecular weight of 257.26 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azido-5-methyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine is sourced from PubChem (CID 4157322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).