methyl 1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylate

C11H13N3O2S — CID 103107997

IUPACmethyl 1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylate
SMILESCCc1ccc(Cn2cc(C(=O)OC)nn2)s1
InChIInChI=1S/C11H13N3O2S/c1-3-8-4-5-9(17-8)6-14-7-10(12-13-14)11(15)16-2/h4-5,7H,3,6H2,1-2H3
InChIKeyOAKMCHLGALQSOG-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.74
Rot. Bonds4

About methyl 1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylate

methyl 1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylate (PubChem CID 103107997) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is methyl 1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylate
PubChem CID103107997
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Namemethyl 1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylate
SMILESCCc1ccc(Cn2cc(C(=O)OC)nn2)s1
InChIInChI=1S/C11H13N3O2S/c1-3-8-4-5-9(17-8)6-14-7-10(12-13-14)11(15)16-2/h4-5,7H,3,6H2,1-2H3
InChIKeyOAKMCHLGALQSOG-UHFFFAOYSA-N
XLogP1.74
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate
CID 103107574
2-[4-[(5-ethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 106005740
methyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazole-4-carboxylate
CID 103107863
methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate
CID 58459637
methyl 1-[(1-butan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 103108014
methyl 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylate
CID 103107801
methyl 1-(naphthalen-2-ylmethyl)triazole-4-carboxylate
CID 122241268
3-(4-methoxycarbonyltriazol-1-yl)propanoic acid
CID 83831589
ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
CID 102226572
4-(2-bromoethyl)-1-[(5-ethylthiophen-2-yl)methyl]triazole
CID 62393343
methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate
CID 91336495
methyl 1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 44511232

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylate (CID 103107997) is methyl 1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylate is CCc1ccc(Cn2cc(C(=O)OC)nn2)s1.
What is the InChIKey of methyl 1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylate?
The InChIKey is OAKMCHLGALQSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-3-8-4-5-9(17-8)6-14-7-10(12-13-14)11(15)16-2/h4-5,7H,3,6H2,1-2H3.
What are the key properties of methyl 1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylate?
methyl 1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylate has a molecular weight of 251.31 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103107997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).