ethyl 5-cycloheptyl-2H-triazole-4-carboxylate

C12H19N3O2 — CID 165488917

IUPACethyl 5-cycloheptyl-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C1CCCCCC1
InChIInChI=1S/C12H19N3O2/c1-2-17-12(16)11-10(13-15-14-11)9-7-5-3-4-6-8-9/h9H,2-8H2,1H3,(H,13,14,15)
InChIKeyKBIMRGGKRCSXFP-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.42
Rot. Bonds3

About ethyl 5-cycloheptyl-2H-triazole-4-carboxylate

ethyl 5-cycloheptyl-2H-triazole-4-carboxylate (PubChem CID 165488917) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 5-cycloheptyl-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-cycloheptyl-2H-triazole-4-carboxylate
PubChem CID165488917
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nameethyl 5-cycloheptyl-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C1CCCCCC1
InChIInChI=1S/C12H19N3O2/c1-2-17-12(16)11-10(13-15-14-11)9-7-5-3-4-6-8-9/h9H,2-8H2,1H3,(H,13,14,15)
InChIKeyKBIMRGGKRCSXFP-UHFFFAOYSA-N
XLogP2.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate
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5-cyclobutyl-2H-triazole-4-carboxylic acid
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methyl 5-(3-methylcyclohexyl)-2H-triazole-4-carboxylate
CID 165462300
ethyl 3-cyclohexyl-1-methylpyrazole-4-carboxylate
CID 146167576
5-ethoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998518
ethyl 5-chloro-2H-triazole-4-carboxylate
CID 6405202
ethyl 5-[1-(butylcarbamoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 167899419
ethyl 5-[1-(2-cyclopropylethylsulfonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 167948593
ethyl 5-[1-[2-(3,5-dimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 167926649
ethyl 5-amino-3-cyclopentyl-1-methylpyrazole-4-carboxylate
CID 22309729
ethyl 5-[4-(cyclohexylmethoxymethyl)phenyl]-2H-triazole-4-carboxylate
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ethyl 5-(cycloheptylmethyl)-1H-imidazole-4-carboxylate
CID 54360930

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cycloheptyl-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-cycloheptyl-2H-triazole-4-carboxylate (CID 165488917) is ethyl 5-cycloheptyl-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-cycloheptyl-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-cycloheptyl-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1C1CCCCCC1.
What is the InChIKey of ethyl 5-cycloheptyl-2H-triazole-4-carboxylate?
The InChIKey is KBIMRGGKRCSXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-2-17-12(16)11-10(13-15-14-11)9-7-5-3-4-6-8-9/h9H,2-8H2,1H3,(H,13,14,15).
What are the key properties of ethyl 5-cycloheptyl-2H-triazole-4-carboxylate?
ethyl 5-cycloheptyl-2H-triazole-4-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cycloheptyl-2H-triazole-4-carboxylate is sourced from PubChem (CID 165488917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).