1-(5-methylhexa-2,4-dien-2-yl)-1,2,4-triazole

C9H13N3 — CID 123897256

IUPAC1-(5-methylhexa-2,4-dien-2-yl)-1,2,4-triazole
SMILESCC(C)=CC=C(C)n1cncn1
InChIInChI=1S/C9H13N3/c1-8(2)4-5-9(3)12-7-10-6-11-12/h4-7H,1-3H3
InChIKeyUTBDTFOPUDNHEM-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.11
Rot. Bonds2

About 1-(5-methylhexa-2,4-dien-2-yl)-1,2,4-triazole

1-(5-methylhexa-2,4-dien-2-yl)-1,2,4-triazole (PubChem CID 123897256) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-(5-methylhexa-2,4-dien-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(5-methylhexa-2,4-dien-2-yl)-1,2,4-triazole
PubChem CID123897256
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name1-(5-methylhexa-2,4-dien-2-yl)-1,2,4-triazole
SMILESCC(C)=CC=C(C)n1cncn1
InChIInChI=1S/C9H13N3/c1-8(2)4-5-9(3)12-7-10-6-11-12/h4-7H,1-3H3
InChIKeyUTBDTFOPUDNHEM-UHFFFAOYSA-N
XLogP2.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.11
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

N-isopropenyl-1,2,4-tri-azole
CID 21593524
1-[(2E,4Z)-4-ethyl-6-fluorohepta-2,4,6-trien-3-yl]-1,2,4-triazole
CID 153554111
N,N,5-trimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-amine
CID 66716527
1-(2-Methylbut-2-enyl)-1,2,4-triazole
CID 73166255
1-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]-1,2,4-triazole
CID 89337030
1-But-2-en-2-yl-1,2,4-triazole
CID 91340309
1-[(3Z,5Z)-7-chloro-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazole
CID 118349332
1-Penta-2,4-dien-2-yl-1,2,4-triazole
CID 123196107
4-Hepta-1,3,5-trien-4-yl-1,2,4-triazole
CID 123402685
1-Penta-1,3-dien-3-yl-1,2,4-triazole
CID 123631771
1-Hepta-2,4-dien-3-yl-1,2,4-triazole
CID 123947835
1-(3-Methylbut-2-en-2-yl)-1,2,4-triazole
CID 130178180

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylhexa-2,4-dien-2-yl)-1,2,4-triazole?
The IUPAC name of 1-(5-methylhexa-2,4-dien-2-yl)-1,2,4-triazole (CID 123897256) is 1-(5-methylhexa-2,4-dien-2-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(5-methylhexa-2,4-dien-2-yl)-1,2,4-triazole?
The canonical SMILES for 1-(5-methylhexa-2,4-dien-2-yl)-1,2,4-triazole is CC(C)=CC=C(C)n1cncn1.
What is the InChIKey of 1-(5-methylhexa-2,4-dien-2-yl)-1,2,4-triazole?
The InChIKey is UTBDTFOPUDNHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-8(2)4-5-9(3)12-7-10-6-11-12/h4-7H,1-3H3.
What are the key properties of 1-(5-methylhexa-2,4-dien-2-yl)-1,2,4-triazole?
1-(5-methylhexa-2,4-dien-2-yl)-1,2,4-triazole has a molecular weight of 163.22 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylhexa-2,4-dien-2-yl)-1,2,4-triazole is sourced from PubChem (CID 123897256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).