(1E,3Z,5Z)-1-(3-methyl-1,2,4-triazol-1-yl)hepta-1,3,5-trien-1-amine

C10H14N4 — CID 146491798

IUPAC(1E,3Z,5Z)-1-(3-methyl-1,2,4-triazol-1-yl)hepta-1,3,5-trien-1-amine
SMILESC/C=C\C=C/C=C(\N)n1cnc(C)n1
InChIInChI=1S/C10H14N4/c1-3-4-5-6-7-10(11)14-8-12-9(2)13-14/h3-8H,11H2,1-2H3/b4-3-,6-5-,10-7+
InChIKeyROSUPNUMELULCM-PZOXCDAASA-N
MW190.25 g/mol
LogP1.48
Rot. Bonds3

About (1E,3Z,5Z)-1-(3-methyl-1,2,4-triazol-1-yl)hepta-1,3,5-trien-1-amine

(1E,3Z,5Z)-1-(3-methyl-1,2,4-triazol-1-yl)hepta-1,3,5-trien-1-amine (PubChem CID 146491798) has the molecular formula C10H14N4 and a molecular weight of 190.25 g/mol. Its IUPAC name is (1E,3Z,5Z)-1-(3-methyl-1,2,4-triazol-1-yl)hepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1E,3Z,5Z)-1-(3-methyl-1,2,4-triazol-1-yl)hepta-1,3,5-trien-1-amine
PubChem CID146491798
Molecular FormulaC10H14N4
Molecular Weight190.25 g/mol
Exact Mass190.12
IUPAC Name(1E,3Z,5Z)-1-(3-methyl-1,2,4-triazol-1-yl)hepta-1,3,5-trien-1-amine
SMILESC/C=C\C=C/C=C(\N)n1cnc(C)n1
InChIInChI=1S/C10H14N4/c1-3-4-5-6-7-10(11)14-8-12-9(2)13-14/h3-8H,11H2,1-2H3/b4-3-,6-5-,10-7+
InChIKeyROSUPNUMELULCM-PZOXCDAASA-N
XLogP1.48
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z,5Z)-1-(3-methyl-1,2,4-triazol-1-yl)hepta-1,3,5-trien-1-amine?
The IUPAC name of (1E,3Z,5Z)-1-(3-methyl-1,2,4-triazol-1-yl)hepta-1,3,5-trien-1-amine (CID 146491798) is (1E,3Z,5Z)-1-(3-methyl-1,2,4-triazol-1-yl)hepta-1,3,5-trien-1-amine.
What is the SMILES notation for (1E,3Z,5Z)-1-(3-methyl-1,2,4-triazol-1-yl)hepta-1,3,5-trien-1-amine?
The canonical SMILES for (1E,3Z,5Z)-1-(3-methyl-1,2,4-triazol-1-yl)hepta-1,3,5-trien-1-amine is C/C=C\C=C/C=C(\N)n1cnc(C)n1.
What is the InChIKey of (1E,3Z,5Z)-1-(3-methyl-1,2,4-triazol-1-yl)hepta-1,3,5-trien-1-amine?
The InChIKey is ROSUPNUMELULCM-PZOXCDAASA-N. The full InChI is InChI=1S/C10H14N4/c1-3-4-5-6-7-10(11)14-8-12-9(2)13-14/h3-8H,11H2,1-2H3/b4-3-,6-5-,10-7+.
What are the key properties of (1E,3Z,5Z)-1-(3-methyl-1,2,4-triazol-1-yl)hepta-1,3,5-trien-1-amine?
(1E,3Z,5Z)-1-(3-methyl-1,2,4-triazol-1-yl)hepta-1,3,5-trien-1-amine has a molecular weight of 190.25 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,5Z)-1-(3-methyl-1,2,4-triazol-1-yl)hepta-1,3,5-trien-1-amine is sourced from PubChem (CID 146491798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).