cyclohexylmethyl 4-(5-amino-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate

C16H27N5O2 — CID 139017523

IUPACcyclohexylmethyl 4-(5-amino-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate
SMILESCc1nc(N)n(C2CCN(C(=O)OCC3CCCCC3)CC2)n1
InChIInChI=1S/C16H27N5O2/c1-12-18-15(17)21(19-12)14-7-9-20(10-8-14)16(22)23-11-13-5-3-2-4-6-13/h13-14H,2-11H2,1H3,(H2,17,18,19)
InChIKeyCRPXVYLZXAZINX-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.52
Rot. Bonds3

About cyclohexylmethyl 4-(5-amino-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate

cyclohexylmethyl 4-(5-amino-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate (PubChem CID 139017523) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is cyclohexylmethyl 4-(5-amino-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 4-(5-amino-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate
PubChem CID139017523
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Namecyclohexylmethyl 4-(5-amino-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate
SMILESCc1nc(N)n(C2CCN(C(=O)OCC3CCCCC3)CC2)n1
InChIInChI=1S/C16H27N5O2/c1-12-18-15(17)21(19-12)14-7-9-20(10-8-14)16(22)23-11-13-5-3-2-4-6-13/h13-14H,2-11H2,1H3,(H2,17,18,19)
InChIKeyCRPXVYLZXAZINX-UHFFFAOYSA-N
XLogP2.52
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-(5-amino-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of cyclohexylmethyl 4-(5-amino-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate (CID 139017523) is cyclohexylmethyl 4-(5-amino-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for cyclohexylmethyl 4-(5-amino-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for cyclohexylmethyl 4-(5-amino-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate is Cc1nc(N)n(C2CCN(C(=O)OCC3CCCCC3)CC2)n1.
What is the InChIKey of cyclohexylmethyl 4-(5-amino-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate?
The InChIKey is CRPXVYLZXAZINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-12-18-15(17)21(19-12)14-7-9-20(10-8-14)16(22)23-11-13-5-3-2-4-6-13/h13-14H,2-11H2,1H3,(H2,17,18,19).
What are the key properties of cyclohexylmethyl 4-(5-amino-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate?
cyclohexylmethyl 4-(5-amino-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate has a molecular weight of 321.43 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-(5-amino-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 139017523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).