(3S)-1-(cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine

C17H30N4 — CID 95332981

IUPAC(3S)-1-(cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
SMILESCc1nc(C)n(C[C@H]2CCCN(CC3CCCCC3)C2)n1
InChIInChI=1S/C17H30N4/c1-14-18-15(2)21(19-14)13-17-9-6-10-20(12-17)11-16-7-4-3-5-8-16/h16-17H,3-13H2,1-2H3/t17-/m0/s1
InChIKeyJTQWAHQYIDPMLU-KRWDZBQOSA-N
MW290.45 g/mol
LogP3.19
Rot. Bonds4

About (3S)-1-(cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine

(3S)-1-(cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine (PubChem CID 95332981) has the molecular formula C17H30N4 and a molecular weight of 290.45 g/mol. Its IUPAC name is (3S)-1-(cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine.

Molecular Properties

Compound Name(3S)-1-(cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
PubChem CID95332981
Molecular FormulaC17H30N4
Molecular Weight290.45 g/mol
Exact Mass290.25
IUPAC Name(3S)-1-(cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
SMILESCc1nc(C)n(C[C@H]2CCCN(CC3CCCCC3)C2)n1
InChIInChI=1S/C17H30N4/c1-14-18-15(2)21(19-14)13-17-9-6-10-20(12-17)11-16-7-4-3-5-8-16/h16-17H,3-13H2,1-2H3/t17-/m0/s1
InChIKeyJTQWAHQYIDPMLU-KRWDZBQOSA-N
XLogP3.19
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 95334783
(3R)-1-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
CID 124626750
(3R)-1-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
CID 124732711
N-cyclopentyl-3-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]propanamide
CID 95346735
2-[[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]pyridine
CID 95317619
(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine
CID 95345552
(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine
CID 95346703
4-[2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethoxy]benzonitrile
CID 95345982
(3R)-1-[[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
CID 97249278
2-[[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-5-methylimidazo[1,2-a]pyridine
CID 95345632
(3S)-N-cyclopentyl-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-1-carboxamide
CID 124873730
3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[(4-methyl-3-nitrophenyl)methyl]piperidine
CID 122138472

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine?
The IUPAC name of (3S)-1-(cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine (CID 95332981) is (3S)-1-(cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine.
What is the SMILES notation for (3S)-1-(cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine?
The canonical SMILES for (3S)-1-(cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine is Cc1nc(C)n(C[C@H]2CCCN(CC3CCCCC3)C2)n1.
What is the InChIKey of (3S)-1-(cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine?
The InChIKey is JTQWAHQYIDPMLU-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H30N4/c1-14-18-15(2)21(19-14)13-17-9-6-10-20(12-17)11-16-7-4-3-5-8-16/h16-17H,3-13H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-1-(cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine?
(3S)-1-(cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine has a molecular weight of 290.45 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine is sourced from PubChem (CID 95332981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).