ethyl 5-(difluoromethyl)-1-(3-ethylcyclohexyl)triazole-4-carboxylate

C14H21F2N3O2 — CID 102644921

IUPACethyl 5-(difluoromethyl)-1-(3-ethylcyclohexyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCCC(CC)C2)c1C(F)F
InChIInChI=1S/C14H21F2N3O2/c1-3-9-6-5-7-10(8-9)19-12(13(15)16)11(17-18-19)14(20)21-4-2/h9-10,13H,3-8H2,1-2H3
InChIKeyCNIDPPWGBHTTTJ-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.53
Rot. Bonds5

About ethyl 5-(difluoromethyl)-1-(3-ethylcyclohexyl)triazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-(3-ethylcyclohexyl)triazole-4-carboxylate (PubChem CID 102644921) has the molecular formula C14H21F2N3O2 and a molecular weight of 301.34 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-(3-ethylcyclohexyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-(3-ethylcyclohexyl)triazole-4-carboxylate
PubChem CID102644921
Molecular FormulaC14H21F2N3O2
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Nameethyl 5-(difluoromethyl)-1-(3-ethylcyclohexyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCCC(CC)C2)c1C(F)F
InChIInChI=1S/C14H21F2N3O2/c1-3-9-6-5-7-10(8-9)19-12(13(15)16)11(17-18-19)14(20)21-4-2/h9-10,13H,3-8H2,1-2H3
InChIKeyCNIDPPWGBHTTTJ-UHFFFAOYSA-N
XLogP3.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(4-ethylcyclohexyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105218
1-(3-ethylcyclohexyl)-5-methyltriazol-4-amine
CID 79543288
ethyl 1-(2-amino-2-oxoethyl)-5-(difluoromethyl)triazole-4-carboxylate
CID 102644879
ethyl 5-cyclopropyl-1-(3-methylcyclohexyl)triazole-4-carboxylate
CID 103107231
ethyl 1-(3-methylcyclohexyl)-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108569
1-cyclopentyl-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644673
ethyl 1-(2-ethylcyclohexyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105252
ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate
CID 103111414
ethyl 1-(2-hydroxycyclopentyl)-5-methyltriazole-4-carboxylate
CID 103105021
ethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate
CID 102448685
prop-2-enyl 5-methyl-1-(3-methylcyclohexyl)triazole-4-carboxylate
CID 103114452
ethyl 1-(2-bicyclo[2.2.1]heptanyl)-5-methyltriazole-4-carboxylate
CID 114246227

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-(3-ethylcyclohexyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-(3-ethylcyclohexyl)triazole-4-carboxylate (CID 102644921) is ethyl 5-(difluoromethyl)-1-(3-ethylcyclohexyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-(3-ethylcyclohexyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-(3-ethylcyclohexyl)triazole-4-carboxylate is CCOC(=O)c1nnn(C2CCCC(CC)C2)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-(3-ethylcyclohexyl)triazole-4-carboxylate?
The InChIKey is CNIDPPWGBHTTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O2/c1-3-9-6-5-7-10(8-9)19-12(13(15)16)11(17-18-19)14(20)21-4-2/h9-10,13H,3-8H2,1-2H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-(3-ethylcyclohexyl)triazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-(3-ethylcyclohexyl)triazole-4-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-(3-ethylcyclohexyl)triazole-4-carboxylate is sourced from PubChem (CID 102644921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).