tert-butyl 4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate

C21H26ClN7O2 — CID 59347552

IUPACtert-butyl 4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nnc(Cn3nccn3)n2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H26ClN7O2/c1-21(2,3)31-20(30)27-12-8-15(9-13-27)19-26-25-18(14-28-23-10-11-24-28)29(19)17-6-4-16(22)5-7-17/h4-7,10-11,15H,8-9,12-14H2,1-3H3
InChIKeyJQQQPBGHNFTHAJ-UHFFFAOYSA-N
MW443.94 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl 4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate (PubChem CID 59347552) has the molecular formula C21H26ClN7O2 and a molecular weight of 443.94 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
PubChem CID59347552
Molecular FormulaC21H26ClN7O2
Molecular Weight443.94 g/mol
Exact Mass443.18
IUPAC Nametert-butyl 4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nnc(Cn3nccn3)n2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H26ClN7O2/c1-21(2,3)31-20(30)27-12-8-15(9-13-27)19-26-25-18(14-28-23-10-11-24-28)29(19)17-6-4-16(22)5-7-17/h4-7,10-11,15H,8-9,12-14H2,1-3H3
InChIKeyJQQQPBGHNFTHAJ-UHFFFAOYSA-N
XLogP3.67
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[[1-[4-(4-chlorophenoxy)phenyl]imidazol-2-yl]methyl]piperidine-1-carboxylate
CID 141074187
methyl 8-chloro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137486930
tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate
CID 58851926
tert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 118166974
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-[1-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280465
tert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate
CID 123907803
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazole
CID 70332319
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate (CID 59347552) is tert-butyl 4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nnc(Cn3nccn3)n2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The InChIKey is JQQQPBGHNFTHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O2/c1-21(2,3)31-20(30)27-12-8-15(9-13-27)19-26-25-18(14-28-23-10-11-24-28)29(19)17-6-4-16(22)5-7-17/h4-7,10-11,15H,8-9,12-14H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate has a molecular weight of 443.94 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59347552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).