3-ethyl-5-[12-(3-ethyl-1H-1,2,4-triazol-5-yl)dodecyl]-1H-1,2,4-triazole

C20H36N6 — CID 169209972

IUPAC3-ethyl-5-[12-(3-ethyl-1H-1,2,4-triazol-5-yl)dodecyl]-1H-1,2,4-triazole
SMILESCCc1n[nH]c(CCCCCCCCCCCCc2nc(CC)n[nH]2)n1
InChIInChI=1S/C20H36N6/c1-3-17-21-19(25-23-17)15-13-11-9-7-5-6-8-10-12-14-16-20-22-18(4-2)24-26-20/h3-16H2,1-2H3,(H,21,23,25)(H,22,24,26)
InChIKeySGMHSNRJHCDDSV-UHFFFAOYSA-N
MW360.55 g/mol
LogP4.73
Rot. Bonds15

About 3-ethyl-5-[12-(3-ethyl-1H-1,2,4-triazol-5-yl)dodecyl]-1H-1,2,4-triazole

3-ethyl-5-[12-(3-ethyl-1H-1,2,4-triazol-5-yl)dodecyl]-1H-1,2,4-triazole (PubChem CID 169209972) has the molecular formula C20H36N6 and a molecular weight of 360.55 g/mol. Its IUPAC name is 3-ethyl-5-[12-(3-ethyl-1H-1,2,4-triazol-5-yl)dodecyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-5-[12-(3-ethyl-1H-1,2,4-triazol-5-yl)dodecyl]-1H-1,2,4-triazole
PubChem CID169209972
Molecular FormulaC20H36N6
Molecular Weight360.55 g/mol
Exact Mass360.30
IUPAC Name3-ethyl-5-[12-(3-ethyl-1H-1,2,4-triazol-5-yl)dodecyl]-1H-1,2,4-triazole
SMILESCCc1n[nH]c(CCCCCCCCCCCCc2nc(CC)n[nH]2)n1
InChIInChI=1S/C20H36N6/c1-3-17-21-19(25-23-17)15-13-11-9-7-5-6-8-10-12-14-16-20-22-18(4-2)24-26-20/h3-16H2,1-2H3,(H,21,23,25)(H,22,24,26)
InChIKeySGMHSNRJHCDDSV-UHFFFAOYSA-N
XLogP4.73
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethyl-5-[12-(3-ethyl-1H-1,2,4-triazol-5-yl)dodecyl]-1H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[12-(3-ethyl-1H-1,2,4-triazol-5-yl)dodecyl]-1H-1,2,4-triazole?
The IUPAC name of 3-ethyl-5-[12-(3-ethyl-1H-1,2,4-triazol-5-yl)dodecyl]-1H-1,2,4-triazole (CID 169209972) is 3-ethyl-5-[12-(3-ethyl-1H-1,2,4-triazol-5-yl)dodecyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-5-[12-(3-ethyl-1H-1,2,4-triazol-5-yl)dodecyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-ethyl-5-[12-(3-ethyl-1H-1,2,4-triazol-5-yl)dodecyl]-1H-1,2,4-triazole is CCc1n[nH]c(CCCCCCCCCCCCc2nc(CC)n[nH]2)n1.
What is the InChIKey of 3-ethyl-5-[12-(3-ethyl-1H-1,2,4-triazol-5-yl)dodecyl]-1H-1,2,4-triazole?
The InChIKey is SGMHSNRJHCDDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6/c1-3-17-21-19(25-23-17)15-13-11-9-7-5-6-8-10-12-14-16-20-22-18(4-2)24-26-20/h3-16H2,1-2H3,(H,21,23,25)(H,22,24,26).
What are the key properties of 3-ethyl-5-[12-(3-ethyl-1H-1,2,4-triazol-5-yl)dodecyl]-1H-1,2,4-triazole?
3-ethyl-5-[12-(3-ethyl-1H-1,2,4-triazol-5-yl)dodecyl]-1H-1,2,4-triazole has a molecular weight of 360.55 g/mol, XLogP of 4.73, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[12-(3-ethyl-1H-1,2,4-triazol-5-yl)dodecyl]-1H-1,2,4-triazole is sourced from PubChem (CID 169209972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).