(2E)-N-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)penta-2,4-dien-1-imine

C9H12N4 — CID 143913725

IUPAC(2E)-N-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)penta-2,4-dien-1-imine
SMILESC=C/C=C(\C=N\C)c1n[nH]c(C)n1
InChIInChI=1S/C9H12N4/c1-4-5-8(6-10-3)9-11-7(2)12-13-9/h4-6H,1H2,2-3H3,(H,11,12,13)/b8-5+,10-6+
InChIKeyHUGJGEHZQVXSJX-YLDLMLGBSA-N
MW176.22 g/mol
LogP1.38
Rot. Bonds3

About (2E)-N-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)penta-2,4-dien-1-imine

(2E)-N-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)penta-2,4-dien-1-imine (PubChem CID 143913725) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is (2E)-N-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)penta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E)-N-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)penta-2,4-dien-1-imine
PubChem CID143913725
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name(2E)-N-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)penta-2,4-dien-1-imine
SMILESC=C/C=C(\C=N\C)c1n[nH]c(C)n1
InChIInChI=1S/C9H12N4/c1-4-5-8(6-10-3)9-11-7(2)12-13-9/h4-6H,1H2,2-3H3,(H,11,12,13)/b8-5+,10-6+
InChIKeyHUGJGEHZQVXSJX-YLDLMLGBSA-N
XLogP1.38
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,4E)-N-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine
CID 137213262
3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2H-azepine
CID 146184172
(2Z,4E)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine
CID 156683306
3-cyclohexa-1,5-dien-1-yl-5-propan-2-yl-1H-1,2,4-triazole
CID 17946487
5-ethyl-3-[(E)-prop-1-enyl]-1H-1,2,4-triazole
CID 57179090
5-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-pyridin-2-ide;1,2,3,4,5-pentamethylbenzene-6-ide;tungsten(2+)
CID 59252448
5-methyl-3-[(3E,5Z)-2-methylhepta-3,5-dien-3-yl]-1H-1,2,4-triazole
CID 88947372
5-methyl-3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1H-1,2,4-triazole
CID 89611446
5-methyl-3-[(3E)-2-methylpenta-1,3-dien-3-yl]-1H-1,2,4-triazole
CID 117885874
N,N-dimethyl-5-[(2E)-1-methyliminopenta-2,4-dien-2-yl]-1H-1,2,4-triazol-3-amine
CID 123330850
5-but-2-en-2-yl-1H-1,2,4-triazol-3-amine
CID 123608994
3-hexa-1,3-dien-2-yl-5-methyl-1H-1,2,4-triazole
CID 123876442

Frequently Asked Questions

What is the IUPAC name of (2E)-N-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)penta-2,4-dien-1-imine?
The IUPAC name of (2E)-N-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)penta-2,4-dien-1-imine (CID 143913725) is (2E)-N-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)penta-2,4-dien-1-imine.
What is the SMILES notation for (2E)-N-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)penta-2,4-dien-1-imine?
The canonical SMILES for (2E)-N-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)penta-2,4-dien-1-imine is C=C/C=C(\C=N\C)c1n[nH]c(C)n1.
What is the InChIKey of (2E)-N-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)penta-2,4-dien-1-imine?
The InChIKey is HUGJGEHZQVXSJX-YLDLMLGBSA-N. The full InChI is InChI=1S/C9H12N4/c1-4-5-8(6-10-3)9-11-7(2)12-13-9/h4-6H,1H2,2-3H3,(H,11,12,13)/b8-5+,10-6+.
What are the key properties of (2E)-N-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)penta-2,4-dien-1-imine?
(2E)-N-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)penta-2,4-dien-1-imine has a molecular weight of 176.22 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)penta-2,4-dien-1-imine is sourced from PubChem (CID 143913725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).