(2E,4Z)-4-(1,2,4-triazol-4-ylmethyl)hexa-2,4-dien-3-amine

C9H14N4 — CID 143400028

IUPAC(2E,4Z)-4-(1,2,4-triazol-4-ylmethyl)hexa-2,4-dien-3-amine
SMILESC/C=C(Cn1cnnc1)\C(N)=C/C
InChIInChI=1S/C9H14N4/c1-3-8(9(10)4-2)5-13-6-11-12-7-13/h3-4,6-7H,5,10H2,1-2H3/b8-3-,9-4+
InChIKeyFZSUMWHWMVAQIY-SNXNNQDSSA-N
MW178.24 g/mol
LogP1.09
Rot. Bonds3

About (2E,4Z)-4-(1,2,4-triazol-4-ylmethyl)hexa-2,4-dien-3-amine

(2E,4Z)-4-(1,2,4-triazol-4-ylmethyl)hexa-2,4-dien-3-amine (PubChem CID 143400028) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is (2E,4Z)-4-(1,2,4-triazol-4-ylmethyl)hexa-2,4-dien-3-amine.

Molecular Properties

Compound Name(2E,4Z)-4-(1,2,4-triazol-4-ylmethyl)hexa-2,4-dien-3-amine
PubChem CID143400028
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name(2E,4Z)-4-(1,2,4-triazol-4-ylmethyl)hexa-2,4-dien-3-amine
SMILESC/C=C(Cn1cnnc1)\C(N)=C/C
InChIInChI=1S/C9H14N4/c1-3-8(9(10)4-2)5-13-6-11-12-7-13/h3-4,6-7H,5,10H2,1-2H3/b8-3-,9-4+
InChIKeyFZSUMWHWMVAQIY-SNXNNQDSSA-N
XLogP1.09
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-1,2,4-triazole
CID 134553219
1-[(2E,4Z,6Z)-6-ethylocta-2,4,6-trien-3-yl]-1,2,4-triazol-3-amine
CID 135233074
4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole
CID 141917361
4-(4-Methylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole
CID 142096298
4-(4-Methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazole
CID 143130125
N-methyl-5-(1,2,4-triazol-1-ylmethyl)cyclohepta-1,4,6-trien-1-amine
CID 144055284
3-(1,2,4-Triazol-1-ylmethyl)cyclohepta-1,3,6-trien-1-amine
CID 144055510
4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,2,4-triazole
CID 146539347
4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]-1,2,4-triazole
CID 146539349
ethane;(E)-5-methyl-4-methylidene-3-(1,2,4-triazol-1-yl)hex-2-en-1-amine
CID 153553630
1-[(2E,4Z)-4-ethylhepta-2,4,6-trien-3-yl]-1,2,4-triazole
CID 153554120
1-[(3Z)-3-ethyl-5-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole
CID 153554132

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-4-(1,2,4-triazol-4-ylmethyl)hexa-2,4-dien-3-amine?
The IUPAC name of (2E,4Z)-4-(1,2,4-triazol-4-ylmethyl)hexa-2,4-dien-3-amine (CID 143400028) is (2E,4Z)-4-(1,2,4-triazol-4-ylmethyl)hexa-2,4-dien-3-amine.
What is the SMILES notation for (2E,4Z)-4-(1,2,4-triazol-4-ylmethyl)hexa-2,4-dien-3-amine?
The canonical SMILES for (2E,4Z)-4-(1,2,4-triazol-4-ylmethyl)hexa-2,4-dien-3-amine is C/C=C(Cn1cnnc1)\C(N)=C/C.
What is the InChIKey of (2E,4Z)-4-(1,2,4-triazol-4-ylmethyl)hexa-2,4-dien-3-amine?
The InChIKey is FZSUMWHWMVAQIY-SNXNNQDSSA-N. The full InChI is InChI=1S/C9H14N4/c1-3-8(9(10)4-2)5-13-6-11-12-7-13/h3-4,6-7H,5,10H2,1-2H3/b8-3-,9-4+.
What are the key properties of (2E,4Z)-4-(1,2,4-triazol-4-ylmethyl)hexa-2,4-dien-3-amine?
(2E,4Z)-4-(1,2,4-triazol-4-ylmethyl)hexa-2,4-dien-3-amine has a molecular weight of 178.24 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-(1,2,4-triazol-4-ylmethyl)hexa-2,4-dien-3-amine is sourced from PubChem (CID 143400028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).