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

C19H25Cl2N5O2 — CID 67341975

IUPACtert-butyl 4-[[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate
SMILESCc1nc(NC2CCN(C(=O)OC(C)(C)C)CC2)nn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H25Cl2N5O2/c1-12-22-17(24-26(12)16-6-5-13(20)11-15(16)21)23-14-7-9-25(10-8-14)18(27)28-19(2,3)4/h5-6,11,14H,7-10H2,1-4H3,(H,23,24)
InChIKeyHBMBTSBWFVIROR-UHFFFAOYSA-N
MW426.35 g/mol
LogP4.69
Rot. Bonds3

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

tert-butyl 4-[[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate (PubChem CID 67341975) has the molecular formula C19H25Cl2N5O2 and a molecular weight of 426.35 g/mol. Its IUPAC name is tert-butyl 4-[[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate
PubChem CID67341975
Molecular FormulaC19H25Cl2N5O2
Molecular Weight426.35 g/mol
Exact Mass425.14
IUPAC Nametert-butyl 4-[[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate
SMILESCc1nc(NC2CCN(C(=O)OC(C)(C)C)CC2)nn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H25Cl2N5O2/c1-12-22-17(24-26(12)16-6-5-13(20)11-15(16)21)23-14-7-9-25(10-8-14)18(27)28-19(2,3)4/h5-6,11,14H,7-10H2,1-4H3,(H,23,24)
InChIKeyHBMBTSBWFVIROR-UHFFFAOYSA-N
XLogP4.69
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate (CID 67341975) is tert-butyl 4-[[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate is Cc1nc(NC2CCN(C(=O)OC(C)(C)C)CC2)nn1-c1ccc(Cl)cc1Cl.
What is the InChIKey of tert-butyl 4-[[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is HBMBTSBWFVIROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N5O2/c1-12-22-17(24-26(12)16-6-5-13(20)11-15(16)21)23-14-7-9-25(10-8-14)18(27)28-19(2,3)4/h5-6,11,14H,7-10H2,1-4H3,(H,23,24).
What are the key properties of tert-butyl 4-[[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 426.35 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67341975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).