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

C9H12N4 — CID 144523482

IUPAC(2E,4Z)-N-methyl-2-(1H-1,2,4-triazol-5-yl)hexa-2,4-dien-1-imine
SMILESC/C=C\C=C(/C=N/C)c1ncn[nH]1
InChIInChI=1S/C9H12N4/c1-3-4-5-8(6-10-2)9-11-7-12-13-9/h3-7H,1-2H3,(H,11,12,13)/b4-3-,8-5+,10-6+
InChIKeyOEIVWQZBGZGMRI-ODMNQWKZSA-N
MW176.22 g/mol
LogP1.46
Rot. Bonds3

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

(2E,4Z)-N-methyl-2-(1H-1,2,4-triazol-5-yl)hexa-2,4-dien-1-imine (PubChem CID 144523482) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is (2E,4Z)-N-methyl-2-(1H-1,2,4-triazol-5-yl)hexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E,4Z)-N-methyl-2-(1H-1,2,4-triazol-5-yl)hexa-2,4-dien-1-imine
PubChem CID144523482
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name(2E,4Z)-N-methyl-2-(1H-1,2,4-triazol-5-yl)hexa-2,4-dien-1-imine
SMILESC/C=C\C=C(/C=N/C)c1ncn[nH]1
InChIInChI=1S/C9H12N4/c1-3-4-5-8(6-10-2)9-11-7-12-13-9/h3-7H,1-2H3,(H,11,12,13)/b4-3-,8-5+,10-6+
InChIKeyOEIVWQZBGZGMRI-ODMNQWKZSA-N
XLogP1.46
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 ≤ 51.46
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

5-(Propen-2-yl)-1h-1,2,4-triazole
CID 68753131
(2Z,4E)-N-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine
CID 137213262
(2Z,4E)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine
CID 156683306
1,2,3,4,5-pentamethylbenzene-6-ide;5-(1H-1,2,4-triazol-5-yl)-2H-pyridin-2-ide;tungsten(2+)
CID 59252450
5-but-2-en-2-yl-1H-1,2,4-triazole
CID 91325798
5-[(2E,4Z)-octa-2,4-dien-3-yl]-1H-1,2,4-triazole
CID 117662523
5-[(1Z,3Z)-penta-1,3-dienyl]-1H-1,2,4-triazole
CID 122674395
N,N-dimethyl-5-[(2E)-1-methyliminopenta-2,4-dien-2-yl]-1H-1,2,4-triazol-3-amine
CID 123330850
N-methyl-5-[(3E)-penta-1,3-dien-3-yl]-1H-1,2,4-triazol-3-amine
CID 123450996
5-cyclohepta-1,3,5,6-tetraen-1-yl-1H-1,2,4-triazole
CID 123560741
5-[(3E)-4-methylhepta-1,3-dien-2-yl]-1H-1,2,4-triazole
CID 124005216
5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-1,2,4-triazole
CID 129196346

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N-methyl-2-(1H-1,2,4-triazol-5-yl)hexa-2,4-dien-1-imine?
The IUPAC name of (2E,4Z)-N-methyl-2-(1H-1,2,4-triazol-5-yl)hexa-2,4-dien-1-imine (CID 144523482) is (2E,4Z)-N-methyl-2-(1H-1,2,4-triazol-5-yl)hexa-2,4-dien-1-imine.
What is the SMILES notation for (2E,4Z)-N-methyl-2-(1H-1,2,4-triazol-5-yl)hexa-2,4-dien-1-imine?
The canonical SMILES for (2E,4Z)-N-methyl-2-(1H-1,2,4-triazol-5-yl)hexa-2,4-dien-1-imine is C/C=C\C=C(/C=N/C)c1ncn[nH]1.
What is the InChIKey of (2E,4Z)-N-methyl-2-(1H-1,2,4-triazol-5-yl)hexa-2,4-dien-1-imine?
The InChIKey is OEIVWQZBGZGMRI-ODMNQWKZSA-N. The full InChI is InChI=1S/C9H12N4/c1-3-4-5-8(6-10-2)9-11-7-12-13-9/h3-7H,1-2H3,(H,11,12,13)/b4-3-,8-5+,10-6+.
What are the key properties of (2E,4Z)-N-methyl-2-(1H-1,2,4-triazol-5-yl)hexa-2,4-dien-1-imine?
(2E,4Z)-N-methyl-2-(1H-1,2,4-triazol-5-yl)hexa-2,4-dien-1-imine has a molecular weight of 176.22 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N-methyl-2-(1H-1,2,4-triazol-5-yl)hexa-2,4-dien-1-imine is sourced from PubChem (CID 144523482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).