methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

C14H11N3O2S — CID 13411643

IUPACmethyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C14H11N3O2S/c1-19-14(18)12-15-13(11-8-5-9-20-11)17(16-12)10-6-3-2-4-7-10/h2-9H,1H3
InChIKeyMDOQIOIAIMRDEV-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.78
Rot. Bonds3

About methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 13411643) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
PubChem CID13411643
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Namemethyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C14H11N3O2S/c1-19-14(18)12-15-13(11-8-5-9-20-11)17(16-12)10-6-3-2-4-7-10/h2-9H,1H3
InChIKeyMDOQIOIAIMRDEV-UHFFFAOYSA-N
XLogP2.78
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methoxy-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46577778
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55518649
[1-(2-methylanilino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55518065
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55517663
[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509385
N-[2-(diethylamino)-2-oxoethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 48503702
N-(2,5-dimethoxyphenyl)-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 42090253
N-(4-methylsulfonylphenyl)-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55504619
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509447
N'-[2-(4-methylanilino)acetyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide
CID 55505843
methyl 4-phenyl-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate
CID 55514001
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509384

Frequently Asked Questions

What is the IUPAC name of methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (CID 13411643) is methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1.
What is the InChIKey of methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is MDOQIOIAIMRDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-19-14(18)12-15-13(11-8-5-9-20-11)17(16-12)10-6-3-2-4-7-10/h2-9H,1H3.
What are the key properties of methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 285.33 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 13411643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).