4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid

C10H10Cl2N4O2S — CID 107967079

IUPAC4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cn1nnnc1-c1cc(Cl)sc1Cl
InChIInChI=1S/C10H10Cl2N4O2S/c1-5(2-8(17)18)4-16-10(13-14-15-16)6-3-7(11)19-9(6)12/h3,5H,2,4H2,1H3,(H,17,18)
InChIKeyMCCGTCPYIZMAON-UHFFFAOYSA-N
MW321.19 g/mol
LogP2.82
Rot. Bonds5

About 4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid

4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid (PubChem CID 107967079) has the molecular formula C10H10Cl2N4O2S and a molecular weight of 321.19 g/mol. Its IUPAC name is 4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid
PubChem CID107967079
Molecular FormulaC10H10Cl2N4O2S
Molecular Weight321.19 g/mol
Exact Mass319.99
IUPAC Name4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cn1nnnc1-c1cc(Cl)sc1Cl
InChIInChI=1S/C10H10Cl2N4O2S/c1-5(2-8(17)18)4-16-10(13-14-15-16)6-3-7(11)19-9(6)12/h3,5H,2,4H2,1H3,(H,17,18)
InChIKeyMCCGTCPYIZMAON-UHFFFAOYSA-N
XLogP2.82
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid (CID 107967079) is 4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid is CC(CC(=O)O)Cn1nnnc1-c1cc(Cl)sc1Cl.
What is the InChIKey of 4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid?
The InChIKey is MCCGTCPYIZMAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N4O2S/c1-5(2-8(17)18)4-16-10(13-14-15-16)6-3-7(11)19-9(6)12/h3,5H,2,4H2,1H3,(H,17,18).
What are the key properties of 4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid?
4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid has a molecular weight of 321.19 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 107967079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).