(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine

C17H23ClN4 — CID 97060329

IUPAC(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine
SMILESCCn1cnnc1[C@@H]1CCCN([C@@H](C)c2cccc(Cl)c2)C1
InChIInChI=1S/C17H23ClN4/c1-3-21-12-19-20-17(21)15-7-5-9-22(11-15)13(2)14-6-4-8-16(18)10-14/h4,6,8,10,12-13,15H,3,5,7,9,11H2,1-2H3/t13-,15+/m0/s1
InChIKeyWJDABNWSGRIIQQ-DZGCQCFKSA-N
MW318.85 g/mol
LogP3.89
Rot. Bonds4

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

(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine (PubChem CID 97060329) has the molecular formula C17H23ClN4 and a molecular weight of 318.85 g/mol. Its IUPAC name is (3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine
PubChem CID97060329
Molecular FormulaC17H23ClN4
Molecular Weight318.85 g/mol
Exact Mass318.16
IUPAC Name(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine
SMILESCCn1cnnc1[C@@H]1CCCN([C@@H](C)c2cccc(Cl)c2)C1
InChIInChI=1S/C17H23ClN4/c1-3-21-12-19-20-17(21)15-7-5-9-22(11-15)13(2)14-6-4-8-16(18)10-14/h4,6,8,10,12-13,15H,3,5,7,9,11H2,1-2H3/t13-,15+/m0/s1
InChIKeyWJDABNWSGRIIQQ-DZGCQCFKSA-N
XLogP3.89
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-hydroxy-2-phenylethanone
CID 111538179
2-(3-chlorophenyl)-4-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline
CID 133349177
1-[1-[1-(3-chlorophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride
CID 119925793
2-[1-(3-chlorophenyl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79940142
N-[[(3R)-1-[(1R)-1-(3-chlorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide
CID 100838908
(3S)-1-cycloheptyl-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine
CID 95111280
N-[1-[1-(3-chlorophenyl)ethyl]piperidin-3-yl]methanesulfonamide
CID 86825009
3-butan-2-yl-1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane
CID 64942482
3-[(2R)-1-[(2R)-2-(3-chlorophenyl)propyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole
CID 99823891
(3R)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119905419
N-[[1-[1-(3-chlorophenyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine
CID 62512123
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine
CID 136519607

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of (3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine (CID 97060329) is (3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for (3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for (3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine is CCn1cnnc1[C@@H]1CCCN([C@@H](C)c2cccc(Cl)c2)C1.
What is the InChIKey of (3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine?
The InChIKey is WJDABNWSGRIIQQ-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H23ClN4/c1-3-21-12-19-20-17(21)15-7-5-9-22(11-15)13(2)14-6-4-8-16(18)10-14/h4,6,8,10,12-13,15H,3,5,7,9,11H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine?
(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine has a molecular weight of 318.85 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 97060329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).