(3,4-dimethylphenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone

C18H24N4O2 — CID 91905098

IUPAC(3,4-dimethylphenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone
SMILESCOCc1nncn1C1CCN(C(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C18H24N4O2/c1-13-4-5-15(10-14(13)2)18(23)21-8-6-16(7-9-21)22-12-19-20-17(22)11-24-3/h4-5,10,12,16H,6-9,11H2,1-3H3
InChIKeyUGFGKOQQQUQWOG-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.52
Rot. Bonds4

About (3,4-dimethylphenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone

(3,4-dimethylphenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone (PubChem CID 91905098) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone
PubChem CID91905098
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(3,4-dimethylphenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone
SMILESCOCc1nncn1C1CCN(C(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C18H24N4O2/c1-13-4-5-15(10-14(13)2)18(23)21-8-6-16(7-9-21)22-12-19-20-17(22)11-24-3/h4-5,10,12,16H,6-9,11H2,1-3H3
InChIKeyUGFGKOQQQUQWOG-UHFFFAOYSA-N
XLogP2.52
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone (CID 91905098) is (3,4-dimethylphenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone is COCc1nncn1C1CCN(C(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of (3,4-dimethylphenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone?
The InChIKey is UGFGKOQQQUQWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-13-4-5-15(10-14(13)2)18(23)21-8-6-16(7-9-21)22-12-19-20-17(22)11-24-3/h4-5,10,12,16H,6-9,11H2,1-3H3.
What are the key properties of (3,4-dimethylphenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone?
(3,4-dimethylphenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone has a molecular weight of 328.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 91905098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).