ethyl 4-(1H-1,2,4-triazole-5-carbonyl)piperazine-1-carboxylate

C10H15N5O3 — CID 544939

IUPACethyl 4-(1H-1,2,4-triazole-5-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ncn[nH]2)CC1
InChIInChI=1S/C10H15N5O3/c1-2-18-10(17)15-5-3-14(4-6-15)9(16)8-11-7-12-13-8/h7H,2-6H2,1H3,(H,11,12,13)
InChIKeyVYZXVFJWMDEVIU-UHFFFAOYSA-N
MW253.26 g/mol
LogP-0.28
Rot. Bonds2

About ethyl 4-(1H-1,2,4-triazole-5-carbonyl)piperazine-1-carboxylate

ethyl 4-(1H-1,2,4-triazole-5-carbonyl)piperazine-1-carboxylate (PubChem CID 544939) has the molecular formula C10H15N5O3 and a molecular weight of 253.26 g/mol. Its IUPAC name is ethyl 4-(1H-1,2,4-triazole-5-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1H-1,2,4-triazole-5-carbonyl)piperazine-1-carboxylate
PubChem CID544939
Molecular FormulaC10H15N5O3
Molecular Weight253.26 g/mol
Exact Mass253.12
IUPAC Nameethyl 4-(1H-1,2,4-triazole-5-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ncn[nH]2)CC1
InChIInChI=1S/C10H15N5O3/c1-2-18-10(17)15-5-3-14(4-6-15)9(16)8-11-7-12-13-8/h7H,2-6H2,1H3,(H,11,12,13)
InChIKeyVYZXVFJWMDEVIU-UHFFFAOYSA-N
XLogP-0.28
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1H-1,2,4-triazole-5-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(1H-1,2,4-triazole-5-carbonyl)piperazine-1-carboxylate (CID 544939) is ethyl 4-(1H-1,2,4-triazole-5-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1H-1,2,4-triazole-5-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(1H-1,2,4-triazole-5-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ncn[nH]2)CC1.
What is the InChIKey of ethyl 4-(1H-1,2,4-triazole-5-carbonyl)piperazine-1-carboxylate?
The InChIKey is VYZXVFJWMDEVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O3/c1-2-18-10(17)15-5-3-14(4-6-15)9(16)8-11-7-12-13-8/h7H,2-6H2,1H3,(H,11,12,13).
What are the key properties of ethyl 4-(1H-1,2,4-triazole-5-carbonyl)piperazine-1-carboxylate?
ethyl 4-(1H-1,2,4-triazole-5-carbonyl)piperazine-1-carboxylate has a molecular weight of 253.26 g/mol, XLogP of -0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1H-1,2,4-triazole-5-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 544939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).