(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)piperidine

C17H24N4 — CID 99939381

IUPAC(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)piperidine
SMILESCCn1ncnc1CN1CCC[C@@H](c2cccc(C)c2)C1
InChIInChI=1S/C17H24N4/c1-3-21-17(18-13-19-21)12-20-9-5-8-16(11-20)15-7-4-6-14(2)10-15/h4,6-7,10,13,16H,3,5,8-9,11-12H2,1-2H3/t16-/m1/s1
InChIKeyORETXOMUBVXIBW-MRXNPFEDSA-N
MW284.41 g/mol
LogP2.99
Rot. Bonds4

About (3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)piperidine

(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)piperidine (PubChem CID 99939381) has the molecular formula C17H24N4 and a molecular weight of 284.41 g/mol. Its IUPAC name is (3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)piperidine.

Molecular Properties

Compound Name(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)piperidine
PubChem CID99939381
Molecular FormulaC17H24N4
Molecular Weight284.41 g/mol
Exact Mass284.20
IUPAC Name(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)piperidine
SMILESCCn1ncnc1CN1CCC[C@@H](c2cccc(C)c2)C1
InChIInChI=1S/C17H24N4/c1-3-21-17(18-13-19-21)12-20-9-5-8-16(11-20)15-7-4-6-14(2)10-15/h4,6-7,10,13,16H,3,5,8-9,11-12H2,1-2H3/t16-/m1/s1
InChIKeyORETXOMUBVXIBW-MRXNPFEDSA-N
XLogP2.99
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane
CID 99838451
4-[[(3S)-3-(3-methylphenyl)piperidin-1-yl]methyl]pyridine
CID 95861552
2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 126811031
3-(bromomethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 80679311
[5-[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 99949289
1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidin-4-ol
CID 114502580
1-[[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]-4-methylpiperazine
CID 99929588
5-[[(3S)-3-(cyclopentylmethyl)pyrrolidin-1-yl]methyl]-1-ethyl-1,2,4-triazole
CID 100699656
5-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-ethyl-1,2,4-triazole
CID 77083033
2-[3-methyl-4-[[3-(3-methylphenyl)piperidin-1-yl]methyl]pyrazol-1-yl]ethanol
CID 77089209
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-3-amine
CID 131918704
3-(3-methylphenyl)-1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidine
CID 131922870

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)piperidine?
The IUPAC name of (3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)piperidine (CID 99939381) is (3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)piperidine.
What is the SMILES notation for (3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)piperidine?
The canonical SMILES for (3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)piperidine is CCn1ncnc1CN1CCC[C@@H](c2cccc(C)c2)C1.
What is the InChIKey of (3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)piperidine?
The InChIKey is ORETXOMUBVXIBW-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H24N4/c1-3-21-17(18-13-19-21)12-20-9-5-8-16(11-20)15-7-4-6-14(2)10-15/h4,6-7,10,13,16H,3,5,8-9,11-12H2,1-2H3/t16-/m1/s1.
What are the key properties of (3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)piperidine?
(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)piperidine has a molecular weight of 284.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)piperidine is sourced from PubChem (CID 99939381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).