methyl 1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate

C11H11N3O2S — CID 79734296

IUPACmethyl 1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2nc(-c3cccs3)n[nH]2)CC1
InChIInChI=1S/C11H11N3O2S/c1-16-10(15)11(4-5-11)9-12-8(13-14-9)7-3-2-6-17-7/h2-3,6H,4-5H2,1H3,(H,12,13,14)
InChIKeyLQZIKTMBRVFTBP-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.74
Rot. Bonds3

About methyl 1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate

methyl 1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate (PubChem CID 79734296) has the molecular formula C11H11N3O2S and a molecular weight of 249.29 g/mol. Its IUPAC name is methyl 1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate
PubChem CID79734296
Molecular FormulaC11H11N3O2S
Molecular Weight249.29 g/mol
Exact Mass249.06
IUPAC Namemethyl 1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2nc(-c3cccs3)n[nH]2)CC1
InChIInChI=1S/C11H11N3O2S/c1-16-10(15)11(4-5-11)9-12-8(13-14-9)7-3-2-6-17-7/h2-3,6H,4-5H2,1H3,(H,12,13,14)
InChIKeyLQZIKTMBRVFTBP-UHFFFAOYSA-N
XLogP1.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate
CID 79733672
4-methyl-4-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)piperidine
CID 63124063
[1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)cyclobutyl]methanamine
CID 115447070
1-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]cycloheptane-1-carboxylic acid
CID 62733214
2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62733596
4-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)cyclopentane-1-carboxylic acid
CID 114392973
ethyl 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)pentanoate
CID 79471994
5-cyclopropyl-3-thiophen-2-yl-1H-1,2,4-triazole
CID 61337137
methyl 1-[[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]amino]cycloheptane-1-carboxylate
CID 146152458
5-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 55090566
N-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethanamine
CID 62734149
methyl 5-thiophen-2-yl-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate
CID 11086287

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate (CID 79734296) is methyl 1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate is COC(=O)C1(c2nc(-c3cccs3)n[nH]2)CC1.
What is the InChIKey of methyl 1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate?
The InChIKey is LQZIKTMBRVFTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-16-10(15)11(4-5-11)9-12-8(13-14-9)7-3-2-6-17-7/h2-3,6H,4-5H2,1H3,(H,12,13,14).
What are the key properties of methyl 1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate?
methyl 1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate has a molecular weight of 249.29 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 79734296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).