1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine

C12H13N5O4 — CID 5076741

IUPAC1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCCOc1c(OC)cc(C=Nn2cnnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O4/c1-3-21-12-10(17(18)19)4-9(5-11(12)20-2)6-15-16-7-13-14-8-16/h4-8H,3H2,1-2H3
InChIKeySQWKAZPTJQKIBN-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.48
Rot. Bonds6

About 1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine

1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5076741) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5076741
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCCOc1c(OC)cc(C=Nn2cnnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O4/c1-3-21-12-10(17(18)19)4-9(5-11(12)20-2)6-15-16-7-13-14-8-16/h4-8H,3H2,1-2H3
InChIKeySQWKAZPTJQKIBN-UHFFFAOYSA-N
XLogP1.48
TPSA104.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.48
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

1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 3943394
(Z)-1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110521985
(E)-1-(4-ethoxy-3-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6858880
1-(2,4-dimethoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 758976
1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 727347
(Z)-1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5398171
N-[(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841928
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 110514733
4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519754
3-butyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519855
3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110506514
1-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylurea
CID 110508812

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine (CID 5076741) is 1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine is CCOc1c(OC)cc(C=Nn2cnnc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is SQWKAZPTJQKIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-3-21-12-10(17(18)19)4-9(5-11(12)20-2)6-15-16-7-13-14-8-16/h4-8H,3H2,1-2H3.
What are the key properties of 1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine?
1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 291.27 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5076741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).