5-heptyl-3-[1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]cyclopentyl]-1H-1,2,4-triazole

C22H35N3 — CID 142840529

IUPAC5-heptyl-3-[1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]cyclopentyl]-1H-1,2,4-triazole
SMILESC=C/C(=C\C=C(C)C)C1(c2n[nH]c(CCCCCCC)n2)CCCC1
InChIInChI=1S/C22H35N3/c1-5-7-8-9-10-13-20-23-21(25-24-20)22(16-11-12-17-22)19(6-2)15-14-18(3)4/h6,14-15H,2,5,7-13,16-17H2,1,3-4H3,(H,23,24,25)/b19-15+
InChIKeyGKDKCXXYQRLYBL-XDJHFCHBSA-N
MW341.54 g/mol
LogP6.21
Rot. Bonds10

About 5-heptyl-3-[1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]cyclopentyl]-1H-1,2,4-triazole

5-heptyl-3-[1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]cyclopentyl]-1H-1,2,4-triazole (PubChem CID 142840529) has the molecular formula C22H35N3 and a molecular weight of 341.54 g/mol. Its IUPAC name is 5-heptyl-3-[1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]cyclopentyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-heptyl-3-[1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]cyclopentyl]-1H-1,2,4-triazole
PubChem CID142840529
Molecular FormulaC22H35N3
Molecular Weight341.54 g/mol
Exact Mass341.28
IUPAC Name5-heptyl-3-[1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]cyclopentyl]-1H-1,2,4-triazole
SMILESC=C/C(=C\C=C(C)C)C1(c2n[nH]c(CCCCCCC)n2)CCCC1
InChIInChI=1S/C22H35N3/c1-5-7-8-9-10-13-20-23-21(25-24-20)22(16-11-12-17-22)19(6-2)15-14-18(3)4/h6,14-15H,2,5,7-13,16-17H2,1,3-4H3,(H,23,24,25)/b19-15+
InChIKeyGKDKCXXYQRLYBL-XDJHFCHBSA-N
XLogP6.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-heptyl-3-[1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]cyclopentyl]-1H-1,2,4-triazole with MolForge

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Related Compounds

5-(Heptadec-8-enyl)-1h-1,2,4-triazol-3-amine
CID 72739062
5-(Heptadec-8,11-dienyl)-1h-1,2,4-triazol-3-amine
CID 168268284
5-[5-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)hexyl]-3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole
CID 143218063
3-[4-(5,7-difluorocyclohepta-1,3,5-trien-1-yl)pentyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 143218128
5-[(E)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine
CID 14767756
5-[(Z)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine
CID 14767757
5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazol-3-amine
CID 44603845
5-octadec-9-enyl-1H-1,2,4-triazol-3-amine
CID 54464947
3-(3-ethenylpent-3-enyl)-5-methyl-1H-1,2,4-triazole
CID 123155201
12-methyl-11-(5-methyl-1H-1,2,4-triazol-3-yl)tricyclo[5.4.1.04,12]dodeca-1(11),2,7,9-tetraen-4-amine
CID 142270265
3-(1-cyclopropylethenyl)-5-[3-(2-methylcyclohexa-2,4-dien-1-yl)butyl]-1H-1,2,4-triazole
CID 175613552
3-(3,4-ditert-butylcyclopenta-1,3-dien-1-yl)-5-methyl-1H-1,2,4-triazole
CID 160101268

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-3-[1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]cyclopentyl]-1H-1,2,4-triazole?
The IUPAC name of 5-heptyl-3-[1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]cyclopentyl]-1H-1,2,4-triazole (CID 142840529) is 5-heptyl-3-[1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]cyclopentyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-heptyl-3-[1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]cyclopentyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-heptyl-3-[1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]cyclopentyl]-1H-1,2,4-triazole is C=C/C(=C\C=C(C)C)C1(c2n[nH]c(CCCCCCC)n2)CCCC1.
What is the InChIKey of 5-heptyl-3-[1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]cyclopentyl]-1H-1,2,4-triazole?
The InChIKey is GKDKCXXYQRLYBL-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H35N3/c1-5-7-8-9-10-13-20-23-21(25-24-20)22(16-11-12-17-22)19(6-2)15-14-18(3)4/h6,14-15H,2,5,7-13,16-17H2,1,3-4H3,(H,23,24,25)/b19-15+.
What are the key properties of 5-heptyl-3-[1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]cyclopentyl]-1H-1,2,4-triazole?
5-heptyl-3-[1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]cyclopentyl]-1H-1,2,4-triazole has a molecular weight of 341.54 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-3-[1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]cyclopentyl]-1H-1,2,4-triazole is sourced from PubChem (CID 142840529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).