2-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2,6-dibutyl-4-methylcyclohexyl)acetic acid

C23H41N3O2 — CID 70903643

IUPAC2-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2,6-dibutyl-4-methylcyclohexyl)acetic acid
SMILESCCCCc1nc(C(C(=O)O)C2C(CCCC)CC(C)CC2CCCC)n[nH]1
InChIInChI=1S/C23H41N3O2/c1-5-8-11-17-14-16(4)15-18(12-9-6-2)20(17)21(23(27)28)22-24-19(25-26-22)13-10-7-3/h16-18,20-21H,5-15H2,1-4H3,(H,27,28)(H,24,25,26)
InChIKeyRBGLPSCYJDUZCW-UHFFFAOYSA-N
MW391.60 g/mol
LogP5.97
Rot. Bonds12

About 2-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2,6-dibutyl-4-methylcyclohexyl)acetic acid

2-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2,6-dibutyl-4-methylcyclohexyl)acetic acid (PubChem CID 70903643) has the molecular formula C23H41N3O2 and a molecular weight of 391.60 g/mol. Its IUPAC name is 2-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2,6-dibutyl-4-methylcyclohexyl)acetic acid.

Molecular Properties

Compound Name2-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2,6-dibutyl-4-methylcyclohexyl)acetic acid
PubChem CID70903643
Molecular FormulaC23H41N3O2
Molecular Weight391.60 g/mol
Exact Mass391.32
IUPAC Name2-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2,6-dibutyl-4-methylcyclohexyl)acetic acid
SMILESCCCCc1nc(C(C(=O)O)C2C(CCCC)CC(C)CC2CCCC)n[nH]1
InChIInChI=1S/C23H41N3O2/c1-5-8-11-17-14-16(4)15-18(12-9-6-2)20(17)21(23(27)28)22-24-19(25-26-22)13-10-7-3/h16-18,20-21H,5-15H2,1-4H3,(H,27,28)(H,24,25,26)
InChIKeyRBGLPSCYJDUZCW-UHFFFAOYSA-N
XLogP5.97
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2,6-dibutyl-4-methylcyclohexyl)acetic acid?
The IUPAC name of 2-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2,6-dibutyl-4-methylcyclohexyl)acetic acid (CID 70903643) is 2-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2,6-dibutyl-4-methylcyclohexyl)acetic acid.
What is the SMILES notation for 2-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2,6-dibutyl-4-methylcyclohexyl)acetic acid?
The canonical SMILES for 2-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2,6-dibutyl-4-methylcyclohexyl)acetic acid is CCCCc1nc(C(C(=O)O)C2C(CCCC)CC(C)CC2CCCC)n[nH]1.
What is the InChIKey of 2-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2,6-dibutyl-4-methylcyclohexyl)acetic acid?
The InChIKey is RBGLPSCYJDUZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3O2/c1-5-8-11-17-14-16(4)15-18(12-9-6-2)20(17)21(23(27)28)22-24-19(25-26-22)13-10-7-3/h16-18,20-21H,5-15H2,1-4H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2,6-dibutyl-4-methylcyclohexyl)acetic acid?
2-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2,6-dibutyl-4-methylcyclohexyl)acetic acid has a molecular weight of 391.60 g/mol, XLogP of 5.97, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2,6-dibutyl-4-methylcyclohexyl)acetic acid is sourced from PubChem (CID 70903643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).