1-(2-ethylbuta-1,3-dienyl)-5-propyl-1,2,4-triazole

C11H17N3 — CID 123994001

IUPAC1-(2-ethylbuta-1,3-dienyl)-5-propyl-1,2,4-triazole
SMILESC=CC(=Cn1ncnc1CCC)CC
InChIInChI=1S/C11H17N3/c1-4-7-11-12-9-13-14(11)8-10(5-2)6-3/h5,8-9H,2,4,6-7H2,1,3H3
InChIKeyCFWZWLZEPDPHEN-UHFFFAOYSA-N
MW191.28 g/mol
LogP2.67
Rot. Bonds5

About 1-(2-ethylbuta-1,3-dienyl)-5-propyl-1,2,4-triazole

1-(2-ethylbuta-1,3-dienyl)-5-propyl-1,2,4-triazole (PubChem CID 123994001) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 1-(2-ethylbuta-1,3-dienyl)-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-ethylbuta-1,3-dienyl)-5-propyl-1,2,4-triazole
PubChem CID123994001
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name1-(2-ethylbuta-1,3-dienyl)-5-propyl-1,2,4-triazole
SMILESC=CC(=Cn1ncnc1CCC)CC
InChIInChI=1S/C11H17N3/c1-4-7-11-12-9-13-14(11)8-10(5-2)6-3/h5,8-9H,2,4,6-7H2,1,3H3
InChIKeyCFWZWLZEPDPHEN-UHFFFAOYSA-N
XLogP2.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 52.67
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

1-Methyl-3-prop-2-enyl-1,2,4-triazole
CID 53833144
3-Methyl-1-(2-methylprop-1-enyl)-1,2,4-triazole
CID 58503812
5-But-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium
CID 58997902
2-Methyl-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridine
CID 68072983
3,5-Bis(but-3-enyl)-1-methyl-1,2,4-triazole
CID 70275704
5-ethenyl-1-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1,2,4-triazole
CID 88558971
3-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole
CID 89145136
2,8-Dimethyl-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridine
CID 89603927
7,8-Dihydro-[1,2,4]triazolo[1,5-a]pyridine
CID 117906456
7,7-dimethyl-8H-[1,2,4]triazolo[1,5-a]pyridine
CID 118030086
4-(6-Methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole
CID 123155448
3-(6-Ethylocta-4,6-dienyl)-1-methyl-1,2,4-triazole
CID 123513251

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbuta-1,3-dienyl)-5-propyl-1,2,4-triazole?
The IUPAC name of 1-(2-ethylbuta-1,3-dienyl)-5-propyl-1,2,4-triazole (CID 123994001) is 1-(2-ethylbuta-1,3-dienyl)-5-propyl-1,2,4-triazole.
What is the SMILES notation for 1-(2-ethylbuta-1,3-dienyl)-5-propyl-1,2,4-triazole?
The canonical SMILES for 1-(2-ethylbuta-1,3-dienyl)-5-propyl-1,2,4-triazole is C=CC(=Cn1ncnc1CCC)CC.
What is the InChIKey of 1-(2-ethylbuta-1,3-dienyl)-5-propyl-1,2,4-triazole?
The InChIKey is CFWZWLZEPDPHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-4-7-11-12-9-13-14(11)8-10(5-2)6-3/h5,8-9H,2,4,6-7H2,1,3H3.
What are the key properties of 1-(2-ethylbuta-1,3-dienyl)-5-propyl-1,2,4-triazole?
1-(2-ethylbuta-1,3-dienyl)-5-propyl-1,2,4-triazole has a molecular weight of 191.28 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbuta-1,3-dienyl)-5-propyl-1,2,4-triazole is sourced from PubChem (CID 123994001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).