(2R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine

C16H27N7O — CID 129487363

IUPAC(2R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
SMILESCOCc1nc([C@H]2CCCCN2Cc2ncnn2C(C)(C)C)n[nH]1
InChIInChI=1S/C16H27N7O/c1-16(2,3)23-14(17-11-18-23)9-22-8-6-5-7-12(22)15-19-13(10-24-4)20-21-15/h11-12H,5-10H2,1-4H3,(H,19,20,21)/t12-/m1/s1
InChIKeyCIRNHODPSHMWLG-GFCCVEGCSA-N
MW333.44 g/mol
LogP2.02
Rot. Bonds5

About (2R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine

(2R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine (PubChem CID 129487363) has the molecular formula C16H27N7O and a molecular weight of 333.44 g/mol. Its IUPAC name is (2R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name(2R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
PubChem CID129487363
Molecular FormulaC16H27N7O
Molecular Weight333.44 g/mol
Exact Mass333.23
IUPAC Name(2R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
SMILESCOCc1nc([C@H]2CCCCN2Cc2ncnn2C(C)(C)C)n[nH]1
InChIInChI=1S/C16H27N7O/c1-16(2,3)23-14(17-11-18-23)9-22-8-6-5-7-12(22)15-19-13(10-24-4)20-21-15/h11-12H,5-10H2,1-4H3,(H,19,20,21)/t12-/m1/s1
InChIKeyCIRNHODPSHMWLG-GFCCVEGCSA-N
XLogP2.02
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 129487373
1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 128994865
(2S)-1-[(2,6-difluorophenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 129487395
(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine
CID 129492253
3,4-dimethoxy-2-[[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 129487509
4-[[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 129487434
(2S)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 129492346
2-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 128969620
5-bromo-2-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 129487383
5-bromo-4-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 128969802
2-[2-[(2R)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethoxy]benzonitrile
CID 129487406
2-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-4-methylpyrimidine
CID 154778622

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of (2R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine (CID 129487363) is (2R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for (2R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for (2R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine is COCc1nc([C@H]2CCCCN2Cc2ncnn2C(C)(C)C)n[nH]1.
What is the InChIKey of (2R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine?
The InChIKey is CIRNHODPSHMWLG-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H27N7O/c1-16(2,3)23-14(17-11-18-23)9-22-8-6-5-7-12(22)15-19-13(10-24-4)20-21-15/h11-12H,5-10H2,1-4H3,(H,19,20,21)/t12-/m1/s1.
What are the key properties of (2R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine?
(2R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine has a molecular weight of 333.44 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 129487363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).