(3S)-3-[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine

C15H20N4O — CID 95188135

IUPAC(3S)-3-[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine
SMILESCOc1ccc(-n2cnnc2[C@H]2CCCN(C)C2)cc1
InChIInChI=1S/C15H20N4O/c1-18-9-3-4-12(10-18)15-17-16-11-19(15)13-5-7-14(20-2)8-6-13/h5-8,11-12H,3-4,9-10H2,1-2H3/t12-/m0/s1
InChIKeyAULLKAUHUCWJEG-LBPRGKRZSA-N
MW272.35 g/mol
LogP2.09
Rot. Bonds3

About (3S)-3-[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine

(3S)-3-[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine (PubChem CID 95188135) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is (3S)-3-[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine.

Molecular Properties

Compound Name(3S)-3-[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine
PubChem CID95188135
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name(3S)-3-[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine
SMILESCOc1ccc(-n2cnnc2[C@H]2CCCN(C)C2)cc1
InChIInChI=1S/C15H20N4O/c1-18-9-3-4-12(10-18)15-17-16-11-19(15)13-5-7-14(20-2)8-6-13/h5-8,11-12H,3-4,9-10H2,1-2H3/t12-/m0/s1
InChIKeyAULLKAUHUCWJEG-LBPRGKRZSA-N
XLogP2.09
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine?
The IUPAC name of (3S)-3-[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine (CID 95188135) is (3S)-3-[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine.
What is the SMILES notation for (3S)-3-[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine?
The canonical SMILES for (3S)-3-[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine is COc1ccc(-n2cnnc2[C@H]2CCCN(C)C2)cc1.
What is the InChIKey of (3S)-3-[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine?
The InChIKey is AULLKAUHUCWJEG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N4O/c1-18-9-3-4-12(10-18)15-17-16-11-19(15)13-5-7-14(20-2)8-6-13/h5-8,11-12H,3-4,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-3-[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine?
(3S)-3-[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine has a molecular weight of 272.35 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methylpiperidine is sourced from PubChem (CID 95188135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).