[4-(tetrazol-1-yl)phenyl] 5-methylthiophene-2-carboxylate

C13H10N4O2S — CID 26241893

IUPAC[4-(tetrazol-1-yl)phenyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)Oc2ccc(-n3cnnn3)cc2)s1
InChIInChI=1S/C13H10N4O2S/c1-9-2-7-12(20-9)13(18)19-11-5-3-10(4-6-11)17-8-14-15-16-17/h2-8H,1H3
InChIKeyCDJZMIACAOJPFX-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.25
Rot. Bonds3

About [4-(tetrazol-1-yl)phenyl] 5-methylthiophene-2-carboxylate

[4-(tetrazol-1-yl)phenyl] 5-methylthiophene-2-carboxylate (PubChem CID 26241893) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] 5-methylthiophene-2-carboxylate
PubChem CID26241893
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name[4-(tetrazol-1-yl)phenyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)Oc2ccc(-n3cnnn3)cc2)s1
InChIInChI=1S/C13H10N4O2S/c1-9-2-7-12(20-9)13(18)19-11-5-3-10(4-6-11)17-8-14-15-16-17/h2-8H,1H3
InChIKeyCDJZMIACAOJPFX-UHFFFAOYSA-N
XLogP2.25
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate
CID 20896810
[4-(tetrazol-1-yl)phenyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 27674834
[4-(tetrazol-1-yl)phenyl] pyrazine-2-carboxylate
CID 16551468
[4-(tetrazol-1-yl)phenyl] (2S)-2-(3,5-dimethylphenoxy)propanoate
CID 26822159
2-[4-(tetrazol-1-yl)phenoxy]propanoic acid
CID 6485344
[4-(tetrazol-1-yl)phenyl] 2,2-diphenylacetate
CID 4815617
[4-(tetrazol-1-yl)phenyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 39948632
[3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate
CID 4822212
[4-(tetrazol-1-yl)phenyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 29438607
(3-methylphenyl) 5-methylthiophene-2-carboxylate
CID 129259656
[4-(tetrazol-1-yl)phenyl] 2,3,4,5,6-pentamethylbenzenesulfonate
CID 31391188
[4-(tetrazol-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 4815623

Frequently Asked Questions

What is the IUPAC name of [4-(tetrazol-1-yl)phenyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] 5-methylthiophene-2-carboxylate (CID 26241893) is [4-(tetrazol-1-yl)phenyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)Oc2ccc(-n3cnnn3)cc2)s1.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] 5-methylthiophene-2-carboxylate?
The InChIKey is CDJZMIACAOJPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c1-9-2-7-12(20-9)13(18)19-11-5-3-10(4-6-11)17-8-14-15-16-17/h2-8H,1H3.
What are the key properties of [4-(tetrazol-1-yl)phenyl] 5-methylthiophene-2-carboxylate?
[4-(tetrazol-1-yl)phenyl] 5-methylthiophene-2-carboxylate has a molecular weight of 286.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tetrazol-1-yl)phenyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 26241893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).