ethyl 1-(oxan-3-yl)-5-thiophen-2-yltriazole-4-carboxylate

C14H17N3O3S — CID 107137401

IUPACethyl 1-(oxan-3-yl)-5-thiophen-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCCOC2)c1-c1cccs1
InChIInChI=1S/C14H17N3O3S/c1-2-20-14(18)12-13(11-6-4-8-21-11)17(16-15-12)10-5-3-7-19-9-10/h4,6,8,10H,2-3,5,7,9H2,1H3
InChIKeyHVIPHFJCBMCLKV-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.53
Rot. Bonds4

About ethyl 1-(oxan-3-yl)-5-thiophen-2-yltriazole-4-carboxylate

ethyl 1-(oxan-3-yl)-5-thiophen-2-yltriazole-4-carboxylate (PubChem CID 107137401) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is ethyl 1-(oxan-3-yl)-5-thiophen-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(oxan-3-yl)-5-thiophen-2-yltriazole-4-carboxylate
PubChem CID107137401
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Nameethyl 1-(oxan-3-yl)-5-thiophen-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCCOC2)c1-c1cccs1
InChIInChI=1S/C14H17N3O3S/c1-2-20-14(18)12-13(11-6-4-8-21-11)17(16-15-12)10-5-3-7-19-9-10/h4,6,8,10H,2-3,5,7,9H2,1H3
InChIKeyHVIPHFJCBMCLKV-UHFFFAOYSA-N
XLogP2.53
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(1-methylimidazol-2-yl)-1-(oxolan-3-yl)triazole-4-carboxylate
CID 103116687
ethyl 1-(2-ethylbutyl)-5-thiophen-2-yltriazole-4-carboxylate
CID 102645463
ethyl 1-(2-ethylsulfanylethyl)-5-thiophen-2-yltriazole-4-carboxylate
CID 102645461
ethyl 1-(4-methylpentyl)-5-thiophen-2-yltriazole-4-carboxylate
CID 102645488
ethyl 5-methyl-4-(oxan-3-yl)-1,2,4-triazole-3-carboxylate
CID 83232663
ethyl 5-amino-1-(oxolan-3-yl)pyrazole-3-carboxylate
CID 112707165
5-(1-ethylpyrazol-4-yl)-1-(oxan-3-yl)triazole-4-carboxylic acid
CID 107137404
ethyl 1-[(3aR,4S,6R,6aR)-4-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-5-thiophen-2-yltriazole-4-carboxylate
CID 90235524
ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-2-hydroxyoxolan-2-yl]-5-thiophen-2-yltriazole-4-carboxylate
CID 90234662
1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82207138
ethyl 5-(aminomethyl)-1-(oxan-4-yl)triazole-4-carboxylate
CID 103111751
1-(oxan-2-ylmethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645256

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(oxan-3-yl)-5-thiophen-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(oxan-3-yl)-5-thiophen-2-yltriazole-4-carboxylate (CID 107137401) is ethyl 1-(oxan-3-yl)-5-thiophen-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(oxan-3-yl)-5-thiophen-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(oxan-3-yl)-5-thiophen-2-yltriazole-4-carboxylate is CCOC(=O)c1nnn(C2CCCOC2)c1-c1cccs1.
What is the InChIKey of ethyl 1-(oxan-3-yl)-5-thiophen-2-yltriazole-4-carboxylate?
The InChIKey is HVIPHFJCBMCLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-2-20-14(18)12-13(11-6-4-8-21-11)17(16-15-12)10-5-3-7-19-9-10/h4,6,8,10H,2-3,5,7,9H2,1H3.
What are the key properties of ethyl 1-(oxan-3-yl)-5-thiophen-2-yltriazole-4-carboxylate?
ethyl 1-(oxan-3-yl)-5-thiophen-2-yltriazole-4-carboxylate has a molecular weight of 307.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(oxan-3-yl)-5-thiophen-2-yltriazole-4-carboxylate is sourced from PubChem (CID 107137401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).