tert-butyl 4-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]piperazine-1-carboxylate

C19H24ClN5O3 — CID 46857942

IUPACtert-butyl 4-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]piperazine-1-carboxylate
SMILESCc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN5O3/c1-13-16(21-22-25(13)15-7-5-14(20)6-8-15)17(26)23-9-11-24(12-10-23)18(27)28-19(2,3)4/h5-8H,9-12H2,1-4H3
InChIKeyIJFLHOWDKPJHCU-UHFFFAOYSA-N
MW405.89 g/mol
LogP2.92
Rot. Bonds2

About tert-butyl 4-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 46857942) has the molecular formula C19H24ClN5O3 and a molecular weight of 405.89 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID46857942
Molecular FormulaC19H24ClN5O3
Molecular Weight405.89 g/mol
Exact Mass405.16
IUPAC Nametert-butyl 4-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]piperazine-1-carboxylate
SMILESCc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN5O3/c1-13-16(21-22-25(13)15-7-5-14(20)6-8-15)17(26)23-9-11-24(12-10-23)18(27)28-19(2,3)4/h5-8H,9-12H2,1-4H3
InChIKeyIJFLHOWDKPJHCU-UHFFFAOYSA-N
XLogP2.92
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazine-1-carboxylate
CID 162699758
[5-amino-1-(4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone
CID 6498260
tert-butyl 4-(1H-indazole-3-carbonyl)piperazine-1-carboxylate
CID 31517577
(4-chlorophenyl) 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate
CID 43836166
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone
CID 55883188
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 55870848
tert-butyl 4-[4-chloro-2-(4-chlorophenyl)-3-hydroxy-3H-pyridazin-5-yl]piperazine-1-carboxylate
CID 149377101
1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone
CID 39888524
1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid
CID 43325015
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone
CID 55902501
tert-butyl 4-[1-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280465

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]piperazine-1-carboxylate (CID 46857942) is tert-butyl 4-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]piperazine-1-carboxylate is Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nnn1-c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 4-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is IJFLHOWDKPJHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O3/c1-13-16(21-22-25(13)15-7-5-14(20)6-8-15)17(26)23-9-11-24(12-10-23)18(27)28-19(2,3)4/h5-8H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 405.89 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 46857942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).