4-[4-[(2-butyl-5-cyclohexyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid

C25H30N4O2 — CID 18700699

IUPAC4-[4-[(2-butyl-5-cyclohexyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
SMILESCCCCn1nc(C2CCCCC2)nc1Cc1ccc(-c2ccncc2C(=O)O)cc1
InChIInChI=1S/C25H30N4O2/c1-2-3-15-29-23(27-24(28-29)20-7-5-4-6-8-20)16-18-9-11-19(12-10-18)21-13-14-26-17-22(21)25(30)31/h9-14,17,20H,2-8,15-16H2,1H3,(H,30,31)
InChIKeyKALJMDWPENNFTM-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.48
Rot. Bonds8

About 4-[4-[(2-butyl-5-cyclohexyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid

4-[4-[(2-butyl-5-cyclohexyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 18700699) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[4-[(2-butyl-5-cyclohexyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(2-butyl-5-cyclohexyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
PubChem CID18700699
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name4-[4-[(2-butyl-5-cyclohexyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
SMILESCCCCn1nc(C2CCCCC2)nc1Cc1ccc(-c2ccncc2C(=O)O)cc1
InChIInChI=1S/C25H30N4O2/c1-2-3-15-29-23(27-24(28-29)20-7-5-4-6-8-20)16-18-9-11-19(12-10-18)21-13-14-26-17-22(21)25(30)31/h9-14,17,20H,2-8,15-16H2,1H3,(H,30,31)
InChIKeyKALJMDWPENNFTM-UHFFFAOYSA-N
XLogP5.48
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-butyl-5-cyclohexyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[4-[(2-butyl-5-cyclohexyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid (CID 18700699) is 4-[4-[(2-butyl-5-cyclohexyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[4-[(2-butyl-5-cyclohexyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[4-[(2-butyl-5-cyclohexyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid is CCCCn1nc(C2CCCCC2)nc1Cc1ccc(-c2ccncc2C(=O)O)cc1.
What is the InChIKey of 4-[4-[(2-butyl-5-cyclohexyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid?
The InChIKey is KALJMDWPENNFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-2-3-15-29-23(27-24(28-29)20-7-5-4-6-8-20)16-18-9-11-19(12-10-18)21-13-14-26-17-22(21)25(30)31/h9-14,17,20H,2-8,15-16H2,1H3,(H,30,31).
What are the key properties of 4-[4-[(2-butyl-5-cyclohexyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid?
4-[4-[(2-butyl-5-cyclohexyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 418.54 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-butyl-5-cyclohexyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 18700699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).