3-hexa-1,3-dien-2-yl-5-methyl-1H-1,2,4-triazole

C9H13N3 — CID 123876442

IUPAC3-hexa-1,3-dien-2-yl-5-methyl-1H-1,2,4-triazole
SMILESC=C(C=CCC)c1n[nH]c(C)n1
InChIInChI=1S/C9H13N3/c1-4-5-6-7(2)9-10-8(3)11-12-9/h5-6H,2,4H2,1,3H3,(H,10,11,12)
InChIKeyKGIYTLCONLSGKV-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.09
Rot. Bonds3

About 3-hexa-1,3-dien-2-yl-5-methyl-1H-1,2,4-triazole

3-hexa-1,3-dien-2-yl-5-methyl-1H-1,2,4-triazole (PubChem CID 123876442) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 3-hexa-1,3-dien-2-yl-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-hexa-1,3-dien-2-yl-5-methyl-1H-1,2,4-triazole
PubChem CID123876442
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name3-hexa-1,3-dien-2-yl-5-methyl-1H-1,2,4-triazole
SMILESC=C(C=CCC)c1n[nH]c(C)n1
InChIInChI=1S/C9H13N3/c1-4-5-6-7(2)9-10-8(3)11-12-9/h5-6H,2,4H2,1,3H3,(H,10,11,12)
InChIKeyKGIYTLCONLSGKV-UHFFFAOYSA-N
XLogP2.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

potassium 5-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1H-1,2,4-triazole
CID 58163045
(2Z)-N-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-2,4-dien-1-imine
CID 137447853
5-(cyclopenta-1,3-dien-1-ylmethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 100978616
3-cyclohexa-1,5-dien-1-yl-5-propan-2-yl-1H-1,2,4-triazole
CID 17946487
5-ethyl-3-[(E)-prop-1-enyl]-1H-1,2,4-triazole
CID 57179090
5-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-pyridin-2-ide;1,2,3,4,5-pentamethylbenzene-6-ide;tungsten(2+)
CID 59252448
3,5-bis(prop-2-enyl)-1H-1,2,4-triazole
CID 67867832
3-cyclohexa-2,4-dien-1-yl-5-methyl-1H-1,2,4-triazole
CID 70331206
3-cyclohexa-2,4-dien-1-yl-5-ethyl-1H-1,2,4-triazole
CID 70334651
5-methyl-3-[(3E,5Z)-2-methylhepta-3,5-dien-3-yl]-1H-1,2,4-triazole
CID 88947372
5-methyl-3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1H-1,2,4-triazole
CID 89611446
(8Z)-8-ethylidene-2,6,7-trimethyl-5-methylidene-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium
CID 91237336

Frequently Asked Questions

What is the IUPAC name of 3-hexa-1,3-dien-2-yl-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-hexa-1,3-dien-2-yl-5-methyl-1H-1,2,4-triazole (CID 123876442) is 3-hexa-1,3-dien-2-yl-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-hexa-1,3-dien-2-yl-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-hexa-1,3-dien-2-yl-5-methyl-1H-1,2,4-triazole is C=C(C=CCC)c1n[nH]c(C)n1.
What is the InChIKey of 3-hexa-1,3-dien-2-yl-5-methyl-1H-1,2,4-triazole?
The InChIKey is KGIYTLCONLSGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-4-5-6-7(2)9-10-8(3)11-12-9/h5-6H,2,4H2,1,3H3,(H,10,11,12).
What are the key properties of 3-hexa-1,3-dien-2-yl-5-methyl-1H-1,2,4-triazole?
3-hexa-1,3-dien-2-yl-5-methyl-1H-1,2,4-triazole has a molecular weight of 163.22 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexa-1,3-dien-2-yl-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 123876442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).