tert-butyl 4-[5-(3-chloro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate

C20H27ClN4O3 — CID 167794254

IUPACtert-butyl 4-[5-(3-chloro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2nc(C)nn2C2CCN(C(=O)OC(C)(C)C)CC2)cc1Cl
InChIInChI=1S/C20H27ClN4O3/c1-13-22-18(14-6-7-17(27-5)16(21)12-14)25(23-13)15-8-10-24(11-9-15)19(26)28-20(2,3)4/h6-7,12,15H,8-11H2,1-5H3
InChIKeyRBLBZSPSGLYFCQ-UHFFFAOYSA-N
MW406.91 g/mol
LogP4.49
Rot. Bonds3

About tert-butyl 4-[5-(3-chloro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(3-chloro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate (PubChem CID 167794254) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-chloro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3-chloro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
PubChem CID167794254
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Nametert-butyl 4-[5-(3-chloro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2nc(C)nn2C2CCN(C(=O)OC(C)(C)C)CC2)cc1Cl
InChIInChI=1S/C20H27ClN4O3/c1-13-22-18(14-6-7-17(27-5)16(21)12-14)25(23-13)15-8-10-24(11-9-15)19(26)28-20(2,3)4/h6-7,12,15H,8-11H2,1-5H3
InChIKeyRBLBZSPSGLYFCQ-UHFFFAOYSA-N
XLogP4.49
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[5-(3-chloro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 167760470
tert-butyl 4-[5-[4-chloro-2-(2-hydroxypropan-2-yl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 167923660
tert-butyl 4-(6-chloro-2-methylbenzimidazol-1-yl)piperidine-1-carboxylate
CID 176901245
tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59850206
tert-butyl 4-[5-(3-methoxy-1H-pyrazol-5-yl)-3-(4-methylsulfanylphenyl)-1,2,4-triazol-1-yl]azepane-1-carboxylate
CID 166324017
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
5-chloro-2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 59564264
tert-butyl 4-(6-chloropyrazolo[5,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 163560176
tert-butyl 4-[4-chloro-5-[[5-(6-methoxy-3-pyridinyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 171601323
tert-butyl 4-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate
CID 87421836
tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate
CID 86603291
tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063045

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3-chloro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(3-chloro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate (CID 167794254) is tert-butyl 4-[5-(3-chloro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(3-chloro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(3-chloro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate is COc1ccc(-c2nc(C)nn2C2CCN(C(=O)OC(C)(C)C)CC2)cc1Cl.
What is the InChIKey of tert-butyl 4-[5-(3-chloro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is RBLBZSPSGLYFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O3/c1-13-22-18(14-6-7-17(27-5)16(21)12-14)25(23-13)15-8-10-24(11-9-15)19(26)28-20(2,3)4/h6-7,12,15H,8-11H2,1-5H3.
What are the key properties of tert-butyl 4-[5-(3-chloro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(3-chloro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 406.91 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3-chloro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167794254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).