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

C22H31ClN4O3 — CID 167923660

IUPACtert-butyl 4-[5-[4-chloro-2-(2-hydroxypropan-2-yl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
SMILESCc1nc(-c2ccc(Cl)cc2C(C)(C)O)n(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C22H31ClN4O3/c1-14-24-19(17-8-7-15(23)13-18(17)22(5,6)29)27(25-14)16-9-11-26(12-10-16)20(28)30-21(2,3)4/h7-8,13,16,29H,9-12H2,1-6H3
InChIKeyZZJHGECPKVYGBG-UHFFFAOYSA-N
MW434.97 g/mol
LogP4.71
Rot. Bonds3

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

tert-butyl 4-[5-[4-chloro-2-(2-hydroxypropan-2-yl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate (PubChem CID 167923660) has the molecular formula C22H31ClN4O3 and a molecular weight of 434.97 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-chloro-2-(2-hydroxypropan-2-yl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-chloro-2-(2-hydroxypropan-2-yl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
PubChem CID167923660
Molecular FormulaC22H31ClN4O3
Molecular Weight434.97 g/mol
Exact Mass434.21
IUPAC Nametert-butyl 4-[5-[4-chloro-2-(2-hydroxypropan-2-yl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
SMILESCc1nc(-c2ccc(Cl)cc2C(C)(C)O)n(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C22H31ClN4O3/c1-14-24-19(17-8-7-15(23)13-18(17)22(5,6)29)27(25-14)16-9-11-26(12-10-16)20(28)30-21(2,3)4/h7-8,13,16,29H,9-12H2,1-6H3
InChIKeyZZJHGECPKVYGBG-UHFFFAOYSA-N
XLogP4.71
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 4-[5-(3-chloro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 167794254
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CID 167760470
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CID 121204750
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CID 66759082
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CID 69189630
tert-butyl 4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
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tert-butyl 4-(6-chloropyrazolo[5,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 163560176
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58539768
tert-butyl 4-[2-(2-hydroxypropan-2-yl)-4-methylimidazol-1-yl]piperidine-1-carboxylate
CID 69192840

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-chloro-2-(2-hydroxypropan-2-yl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[5-[4-chloro-2-(2-hydroxypropan-2-yl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-chloro-2-(2-hydroxypropan-2-yl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-chloro-2-(2-hydroxypropan-2-yl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate is Cc1nc(-c2ccc(Cl)cc2C(C)(C)O)n(C2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[5-[4-chloro-2-(2-hydroxypropan-2-yl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is ZZJHGECPKVYGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O3/c1-14-24-19(17-8-7-15(23)13-18(17)22(5,6)29)27(25-14)16-9-11-26(12-10-16)20(28)30-21(2,3)4/h7-8,13,16,29H,9-12H2,1-6H3.
What are the key properties of tert-butyl 4-[5-[4-chloro-2-(2-hydroxypropan-2-yl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[4-chloro-2-(2-hydroxypropan-2-yl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 434.97 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-chloro-2-(2-hydroxypropan-2-yl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167923660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).