(E,Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-imine

C13H13N5O2 — CID 2267519

IUPAC(E,Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-imine
SMILESCc1nnc(C)n1/N=C/C=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O2/c1-10-15-16-11(2)17(10)14-9-5-7-12-6-3-4-8-13(12)18(19)20/h3-9H,1-2H3/b7-5-,14-9+
InChIKeyGCGQTICOXKOSJL-VKVSZKFMSA-N
MW271.28 g/mol
LogP2.35
Rot. Bonds4

About (E,Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-imine

(E,Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-imine (PubChem CID 2267519) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is (E,Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-imine.

Molecular Properties

Compound Name(E,Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-imine
PubChem CID2267519
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name(E,Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-imine
SMILESCc1nnc(C)n1/N=C/C=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O2/c1-10-15-16-11(2)17(10)14-9-5-7-12-6-3-4-8-13(12)18(19)20/h3-9H,1-2H3/b7-5-,14-9+
InChIKeyGCGQTICOXKOSJL-VKVSZKFMSA-N
XLogP2.35
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (E,Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-imine?
The IUPAC name of (E,Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-imine (CID 2267519) is (E,Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-imine.
What is the SMILES notation for (E,Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-imine?
The canonical SMILES for (E,Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-imine is Cc1nnc(C)n1/N=C/C=C\c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E,Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-imine?
The InChIKey is GCGQTICOXKOSJL-VKVSZKFMSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-10-15-16-11(2)17(10)14-9-5-7-12-6-3-4-8-13(12)18(19)20/h3-9H,1-2H3/b7-5-,14-9+.
What are the key properties of (E,Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-imine?
(E,Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-imine has a molecular weight of 271.28 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,Z)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-imine is sourced from PubChem (CID 2267519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).