ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate

C12H21N5O2 — CID 155980491

IUPACethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nnc(C)n2C)CC1
InChIInChI=1S/C12H21N5O2/c1-4-19-12(18)17-7-5-16(6-8-17)9-11-14-13-10(2)15(11)3/h4-9H2,1-3H3
InChIKeyNKWODKFXNUAFOE-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.40
Rot. Bonds3

About ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate

ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate (PubChem CID 155980491) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate
PubChem CID155980491
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Nameethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nnc(C)n2C)CC1
InChIInChI=1S/C12H21N5O2/c1-4-19-12(18)17-7-5-16(6-8-17)9-11-14-13-10(2)15(11)3/h4-9H2,1-3H3
InChIKeyNKWODKFXNUAFOE-UHFFFAOYSA-N
XLogP0.40
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164036
ethyl 4-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163392
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-piperidin-4-yloxyethanone
CID 167883829
ethyl 4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate
CID 155980533
(4-chloro-1H-pyrrol-2-yl)-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone
CID 56815832
4-cyclopropylidene-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 121184292
ethyl 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate
CID 107877685
ethyl 4-carbamoylpiperazine-1-carboxylate
CID 82076471
ethyl 4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazine-1-carboxylate
CID 42401938
ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate
CID 107877007
ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate
CID 666088

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate (CID 155980491) is ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2nnc(C)n2C)CC1.
What is the InChIKey of ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate?
The InChIKey is NKWODKFXNUAFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-4-19-12(18)17-7-5-16(6-8-17)9-11-14-13-10(2)15(11)3/h4-9H2,1-3H3.
What are the key properties of ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 155980491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).