3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methyl-1,2,4-triazole

C10H13N3 — CID 171820435

IUPAC3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methyl-1,2,4-triazole
SMILESC=C/C=C(\C=C/C)c1nncn1C
InChIInChI=1S/C10H13N3/c1-4-6-9(7-5-2)10-12-11-8-13(10)3/h4-8H,1H2,2-3H3/b7-5-,9-6+
InChIKeyGRFHMMLJAXYIJG-XCZNYUDNSA-N
MW175.23 g/mol
LogP1.96
Rot. Bonds3

About 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methyl-1,2,4-triazole

3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methyl-1,2,4-triazole (PubChem CID 171820435) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methyl-1,2,4-triazole
PubChem CID171820435
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methyl-1,2,4-triazole
SMILESC=C/C=C(\C=C/C)c1nncn1C
InChIInChI=1S/C10H13N3/c1-4-6-9(7-5-2)10-12-11-8-13(10)3/h4-8H,1H2,2-3H3/b7-5-,9-6+
InChIKeyGRFHMMLJAXYIJG-XCZNYUDNSA-N
XLogP1.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Cyclohexa-1,5-dien-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 89912468
3-Allyl-4-methyl-1,2,4-triazole
CID 129875053
1-Methyl-3(1-methyl-1,2,5,6-tetrahydro-3-pyridyl)-1,2,4-triazole
CID 10932009
5,6,7,10-Tetrahydro-[1,2,4]triazolo[3,4-a]isoquinoline
CID 21959585
13-Methyl-4,5,7,13-tetrazatricyclo[8.3.0.03,7]trideca-1,3,5,8,10-pentaene
CID 57209093
4-Methyl-3-phenyl-1,2,4-triazole;platinum
CID 57648505
N,N-dimethyl-3-(4-methyl-1,2,4-triazol-3-yl)benzene-4-id-1-amine;iridium
CID 57648579
Iridium;1-methyl-3-phenyl-1,2,4-triazole
CID 57703189
Chlorozinc(1+);1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162866
Lithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162940
Iridium;4-methyl-3-phenyl-1,2,4-triazole
CID 59661348
CID 59806670
CID 59806670

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methyl-1,2,4-triazole (CID 171820435) is 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methyl-1,2,4-triazole is C=C/C=C(\C=C/C)c1nncn1C.
What is the InChIKey of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methyl-1,2,4-triazole?
The InChIKey is GRFHMMLJAXYIJG-XCZNYUDNSA-N. The full InChI is InChI=1S/C10H13N3/c1-4-6-9(7-5-2)10-12-11-8-13(10)3/h4-8H,1H2,2-3H3/b7-5-,9-6+.
What are the key properties of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methyl-1,2,4-triazole?
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methyl-1,2,4-triazole has a molecular weight of 175.23 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 171820435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).