3,4-dicyclopropyl-5-(1-methyl-4-pentylcyclohex-3-en-1-yl)-1,2,4-triazole

C20H31N3 — CID 70858493

IUPAC3,4-dicyclopropyl-5-(1-methyl-4-pentylcyclohex-3-en-1-yl)-1,2,4-triazole
SMILESCCCCCC1=CCC(C)(c2nnc(C3CC3)n2C2CC2)CC1
InChIInChI=1S/C20H31N3/c1-3-4-5-6-15-11-13-20(2,14-12-15)19-22-21-18(16-7-8-16)23(19)17-9-10-17/h11,16-17H,3-10,12-14H2,1-2H3
InChIKeyJFUXXFNCHNSABC-UHFFFAOYSA-N
MW313.49 g/mol
LogP5.44
Rot. Bonds7

About 3,4-dicyclopropyl-5-(1-methyl-4-pentylcyclohex-3-en-1-yl)-1,2,4-triazole

3,4-dicyclopropyl-5-(1-methyl-4-pentylcyclohex-3-en-1-yl)-1,2,4-triazole (PubChem CID 70858493) has the molecular formula C20H31N3 and a molecular weight of 313.49 g/mol. Its IUPAC name is 3,4-dicyclopropyl-5-(1-methyl-4-pentylcyclohex-3-en-1-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dicyclopropyl-5-(1-methyl-4-pentylcyclohex-3-en-1-yl)-1,2,4-triazole
PubChem CID70858493
Molecular FormulaC20H31N3
Molecular Weight313.49 g/mol
Exact Mass313.25
IUPAC Name3,4-dicyclopropyl-5-(1-methyl-4-pentylcyclohex-3-en-1-yl)-1,2,4-triazole
SMILESCCCCCC1=CCC(C)(c2nnc(C3CC3)n2C2CC2)CC1
InChIInChI=1S/C20H31N3/c1-3-4-5-6-15-11-13-20(2,14-12-15)19-22-21-18(16-7-8-16)23(19)17-9-10-17/h11,16-17H,3-10,12-14H2,1-2H3
InChIKeyJFUXXFNCHNSABC-UHFFFAOYSA-N
XLogP5.44
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dicyclopropyl-5-(1-methyl-4-pentylcyclohex-3-en-1-yl)-1,2,4-triazole?
The IUPAC name of 3,4-dicyclopropyl-5-(1-methyl-4-pentylcyclohex-3-en-1-yl)-1,2,4-triazole (CID 70858493) is 3,4-dicyclopropyl-5-(1-methyl-4-pentylcyclohex-3-en-1-yl)-1,2,4-triazole.
What is the SMILES notation for 3,4-dicyclopropyl-5-(1-methyl-4-pentylcyclohex-3-en-1-yl)-1,2,4-triazole?
The canonical SMILES for 3,4-dicyclopropyl-5-(1-methyl-4-pentylcyclohex-3-en-1-yl)-1,2,4-triazole is CCCCCC1=CCC(C)(c2nnc(C3CC3)n2C2CC2)CC1.
What is the InChIKey of 3,4-dicyclopropyl-5-(1-methyl-4-pentylcyclohex-3-en-1-yl)-1,2,4-triazole?
The InChIKey is JFUXXFNCHNSABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3/c1-3-4-5-6-15-11-13-20(2,14-12-15)19-22-21-18(16-7-8-16)23(19)17-9-10-17/h11,16-17H,3-10,12-14H2,1-2H3.
What are the key properties of 3,4-dicyclopropyl-5-(1-methyl-4-pentylcyclohex-3-en-1-yl)-1,2,4-triazole?
3,4-dicyclopropyl-5-(1-methyl-4-pentylcyclohex-3-en-1-yl)-1,2,4-triazole has a molecular weight of 313.49 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dicyclopropyl-5-(1-methyl-4-pentylcyclohex-3-en-1-yl)-1,2,4-triazole is sourced from PubChem (CID 70858493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).