4-(6-methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole

C13H21N3 — CID 123155448

IUPAC4-(6-methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole
SMILESC=C(C)C=CCCCn1cnnc1CCC
InChIInChI=1S/C13H21N3/c1-4-8-13-15-14-11-16(13)10-7-5-6-9-12(2)3/h6,9,11H,2,4-5,7-8,10H2,1,3H3
InChIKeyBWQRTHJTQDSMGH-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.14
Rot. Bonds7

About 4-(6-methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole

4-(6-methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole (PubChem CID 123155448) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-(6-methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(6-methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole
PubChem CID123155448
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name4-(6-methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole
SMILESC=C(C)C=CCCCn1cnnc1CCC
InChIInChI=1S/C13H21N3/c1-4-8-13-15-14-11-16(13)10-7-5-6-9-12(2)3/h6,9,11H,2,4-5,7-8,10H2,1,3H3
InChIKeyBWQRTHJTQDSMGH-UHFFFAOYSA-N
XLogP3.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1E)-1-[2-[(E)-(2,5-dimethyl-1,2,4-triazol-3-yl)iminomethyl]cyclopenta-2,4-dien-1-ylidene]-N,N-dimethylmethanamine
CID 11128512
5,6,7,10-Tetrahydro-[1,2,4]triazolo[3,4-a]isoquinoline
CID 21959585
5-But-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium
CID 58997902
5-Cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole
CID 66886607
3,4-Bis(prop-2-enyl)-1,2,4-triazole
CID 67685086
4-Methyl-3-pent-3-enyl-1,2,4-triazole
CID 69341903
10aH-[1,2,4]triazolo[4,3-a][1]benzazepine
CID 77165220
5H-[1,2,4]triazolo[1,5-c][3]benzazepine
CID 88439719
1-(Cyclohexa-1,3-dien-1-ylmethyl)-5-methyl-1,2,4-triazole
CID 89218488
3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
CID 90305220
6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 91527987
N,4,5-trimethyl-N-nona-3,5,8-trienyl-1,2,4-triazol-3-amine
CID 123288397

Frequently Asked Questions

What is the IUPAC name of 4-(6-methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole?
The IUPAC name of 4-(6-methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole (CID 123155448) is 4-(6-methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole.
What is the SMILES notation for 4-(6-methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole?
The canonical SMILES for 4-(6-methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole is C=C(C)C=CCCCn1cnnc1CCC.
What is the InChIKey of 4-(6-methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole?
The InChIKey is BWQRTHJTQDSMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-4-8-13-15-14-11-16(13)10-7-5-6-9-12(2)3/h6,9,11H,2,4-5,7-8,10H2,1,3H3.
What are the key properties of 4-(6-methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole?
4-(6-methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole has a molecular weight of 219.33 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole is sourced from PubChem (CID 123155448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).