methyl 3-piperazin-1-yl-1H-1,2,4-triazole-5-carboxylate

C8H13N5O2 — CID 67294723

IUPACmethyl 3-piperazin-1-yl-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(N2CCNCC2)n[nH]1
InChIInChI=1S/C8H13N5O2/c1-15-7(14)6-10-8(12-11-6)13-4-2-9-3-5-13/h9H,2-5H2,1H3,(H,10,11,12)
InChIKeyPEWKRHMBHAMGHQ-UHFFFAOYSA-N
MW211.22 g/mol
LogP-1.00
Rot. Bonds2

About methyl 3-piperazin-1-yl-1H-1,2,4-triazole-5-carboxylate

methyl 3-piperazin-1-yl-1H-1,2,4-triazole-5-carboxylate (PubChem CID 67294723) has the molecular formula C8H13N5O2 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl 3-piperazin-1-yl-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-piperazin-1-yl-1H-1,2,4-triazole-5-carboxylate
PubChem CID67294723
Molecular FormulaC8H13N5O2
Molecular Weight211.22 g/mol
Exact Mass211.11
IUPAC Namemethyl 3-piperazin-1-yl-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(N2CCNCC2)n[nH]1
InChIInChI=1S/C8H13N5O2/c1-15-7(14)6-10-8(12-11-6)13-4-2-9-3-5-13/h9H,2-5H2,1H3,(H,10,11,12)
InChIKeyPEWKRHMBHAMGHQ-UHFFFAOYSA-N
XLogP-1.00
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-piperazin-1-yl-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of methyl 3-piperazin-1-yl-1H-1,2,4-triazole-5-carboxylate (CID 67294723) is methyl 3-piperazin-1-yl-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for methyl 3-piperazin-1-yl-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for methyl 3-piperazin-1-yl-1H-1,2,4-triazole-5-carboxylate is COC(=O)c1nc(N2CCNCC2)n[nH]1.
What is the InChIKey of methyl 3-piperazin-1-yl-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is PEWKRHMBHAMGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O2/c1-15-7(14)6-10-8(12-11-6)13-4-2-9-3-5-13/h9H,2-5H2,1H3,(H,10,11,12).
What are the key properties of methyl 3-piperazin-1-yl-1H-1,2,4-triazole-5-carboxylate?
methyl 3-piperazin-1-yl-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 211.22 g/mol, XLogP of -1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-piperazin-1-yl-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 67294723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).