4-[2-butyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol

C20H30N4O2 — CID 131900405

IUPAC4-[2-butyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol
SMILESCCCCn1nc(Cc2ccc(OC)cc2)nc1C1(O)CCN(C)CC1
InChIInChI=1S/C20H30N4O2/c1-4-5-12-24-19(20(25)10-13-23(2)14-11-20)21-18(22-24)15-16-6-8-17(26-3)9-7-16/h6-9,25H,4-5,10-15H2,1-3H3
InChIKeyRKVOCNZQZALLJO-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.59
Rot. Bonds7

About 4-[2-butyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol

4-[2-butyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol (PubChem CID 131900405) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 4-[2-butyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol.

Molecular Properties

Compound Name4-[2-butyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol
PubChem CID131900405
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name4-[2-butyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol
SMILESCCCCn1nc(Cc2ccc(OC)cc2)nc1C1(O)CCN(C)CC1
InChIInChI=1S/C20H30N4O2/c1-4-5-12-24-19(20(25)10-13-23(2)14-11-20)21-18(22-24)15-16-6-8-17(26-3)9-7-16/h6-9,25H,4-5,10-15H2,1-3H3
InChIKeyRKVOCNZQZALLJO-UHFFFAOYSA-N
XLogP2.59
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-butyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol?
The IUPAC name of 4-[2-butyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol (CID 131900405) is 4-[2-butyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol.
What is the SMILES notation for 4-[2-butyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol?
The canonical SMILES for 4-[2-butyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol is CCCCn1nc(Cc2ccc(OC)cc2)nc1C1(O)CCN(C)CC1.
What is the InChIKey of 4-[2-butyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol?
The InChIKey is RKVOCNZQZALLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-4-5-12-24-19(20(25)10-13-23(2)14-11-20)21-18(22-24)15-16-6-8-17(26-3)9-7-16/h6-9,25H,4-5,10-15H2,1-3H3.
What are the key properties of 4-[2-butyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol?
4-[2-butyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol has a molecular weight of 358.49 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-butyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol is sourced from PubChem (CID 131900405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).