3-[4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine

C16H22N4O — CID 56703449

IUPAC3-[4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine
SMILESCOc1ccc(C)cc1-n1cnnc1C1CCCN(C)C1
InChIInChI=1S/C16H22N4O/c1-12-6-7-15(21-3)14(9-12)20-11-17-18-16(20)13-5-4-8-19(2)10-13/h6-7,9,11,13H,4-5,8,10H2,1-3H3
InChIKeyRNAHUJZJYRBPIH-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.39
Rot. Bonds3

About 3-[4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine

3-[4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine (PubChem CID 56703449) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-[4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine.

Molecular Properties

Compound Name3-[4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine
PubChem CID56703449
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name3-[4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine
SMILESCOc1ccc(C)cc1-n1cnnc1C1CCCN(C)C1
InChIInChI=1S/C16H22N4O/c1-12-6-7-15(21-3)14(9-12)20-11-17-18-16(20)13-5-4-8-19(2)10-13/h6-7,9,11,13H,4-5,8,10H2,1-3H3
InChIKeyRNAHUJZJYRBPIH-UHFFFAOYSA-N
XLogP2.39
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine?
The IUPAC name of 3-[4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine (CID 56703449) is 3-[4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine.
What is the SMILES notation for 3-[4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine?
The canonical SMILES for 3-[4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine is COc1ccc(C)cc1-n1cnnc1C1CCCN(C)C1.
What is the InChIKey of 3-[4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine?
The InChIKey is RNAHUJZJYRBPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-12-6-7-15(21-3)14(9-12)20-11-17-18-16(20)13-5-4-8-19(2)10-13/h6-7,9,11,13H,4-5,8,10H2,1-3H3.
What are the key properties of 3-[4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine?
3-[4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine has a molecular weight of 286.38 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine is sourced from PubChem (CID 56703449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).