2-[5-(5-phenylthiophen-2-yl)tetrazol-1-yl]acetic acid

C13H10N4O2S — CID 19427378

IUPAC2-[5-(5-phenylthiophen-2-yl)tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1-c1ccc(-c2ccccc2)s1
InChIInChI=1S/C13H10N4O2S/c18-12(19)8-17-13(14-15-16-17)11-7-6-10(20-11)9-4-2-1-3-5-9/h1-7H,8H2,(H,18,19)
InChIKeySESGXTBXMCPJDE-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.15
Rot. Bonds4

About 2-[5-(5-phenylthiophen-2-yl)tetrazol-1-yl]acetic acid

2-[5-(5-phenylthiophen-2-yl)tetrazol-1-yl]acetic acid (PubChem CID 19427378) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-[5-(5-phenylthiophen-2-yl)tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(5-phenylthiophen-2-yl)tetrazol-1-yl]acetic acid
PubChem CID19427378
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name2-[5-(5-phenylthiophen-2-yl)tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1-c1ccc(-c2ccccc2)s1
InChIInChI=1S/C13H10N4O2S/c18-12(19)8-17-13(14-15-16-17)11-7-6-10(20-11)9-4-2-1-3-5-9/h1-7H,8H2,(H,18,19)
InChIKeySESGXTBXMCPJDE-UHFFFAOYSA-N
XLogP2.15
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-phenylthiophen-2-yl)tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-(5-phenylthiophen-2-yl)tetrazol-1-yl]acetic acid (CID 19427378) is 2-[5-(5-phenylthiophen-2-yl)tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(5-phenylthiophen-2-yl)tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-(5-phenylthiophen-2-yl)tetrazol-1-yl]acetic acid is O=C(O)Cn1nnnc1-c1ccc(-c2ccccc2)s1.
What is the InChIKey of 2-[5-(5-phenylthiophen-2-yl)tetrazol-1-yl]acetic acid?
The InChIKey is SESGXTBXMCPJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c18-12(19)8-17-13(14-15-16-17)11-7-6-10(20-11)9-4-2-1-3-5-9/h1-7H,8H2,(H,18,19).
What are the key properties of 2-[5-(5-phenylthiophen-2-yl)tetrazol-1-yl]acetic acid?
2-[5-(5-phenylthiophen-2-yl)tetrazol-1-yl]acetic acid has a molecular weight of 286.32 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-phenylthiophen-2-yl)tetrazol-1-yl]acetic acid is sourced from PubChem (CID 19427378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).