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

C10H10Cl2N4O2S — CID 107967078

IUPAC4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1nnnc1-c1cc(Cl)sc1Cl)C(=O)O
InChIInChI=1S/C10H10Cl2N4O2S/c1-5(10(17)18)2-3-16-9(13-14-15-16)6-4-7(11)19-8(6)12/h4-5H,2-3H2,1H3,(H,17,18)
InChIKeyGXEOOZDZWNGGSM-UHFFFAOYSA-N
MW321.19 g/mol
LogP2.82
Rot. Bonds5

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

4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid (PubChem CID 107967078) 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]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid
PubChem CID107967078
Molecular FormulaC10H10Cl2N4O2S
Molecular Weight321.19 g/mol
Exact Mass319.99
IUPAC Name4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1nnnc1-c1cc(Cl)sc1Cl)C(=O)O
InChIInChI=1S/C10H10Cl2N4O2S/c1-5(10(17)18)2-3-16-9(13-14-15-16)6-4-7(11)19-8(6)12/h4-5H,2-3H2,1H3,(H,17,18)
InChIKeyGXEOOZDZWNGGSM-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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Related Compounds

4-(5-Thiophen-3-yltetrazol-1-yl)butanoic acid
CID 66044381
4-[5-(5-Iodothiophen-3-yl)tetrazol-1-yl]butanoic acid
CID 79691037
4-[5-(4-Methylthiophen-3-yl)tetrazol-1-yl]butanoic acid
CID 79818570
4-[5-(5-Iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541343
2-Methyl-4-[5-(4-methylthiophen-3-yl)tetrazol-1-yl]butanoic acid
CID 80541375
2-Methyl-4-(5-thiophen-3-yltetrazol-1-yl)butanoic acid
CID 80541540
4-[5-(5-Chlorothiophen-2-yl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541651
4-[5-(5-Iodothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid
CID 81070337
3-Methyl-4-[5-(4-methylthiophen-3-yl)tetrazol-1-yl]butanoic acid
CID 81070340
3-[[5-(5-Iodothiophen-3-yl)tetrazol-1-yl]methyl]pentanoic acid
CID 81070349
3-[[5-(5-Chlorothiophen-2-yl)tetrazol-1-yl]methyl]pentanoic acid
CID 81071097
3-Methyl-4-(5-thiophen-3-yltetrazol-1-yl)butanoic acid
CID 81071650

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid (CID 107967078) is 4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid is CC(CCn1nnnc1-c1cc(Cl)sc1Cl)C(=O)O.
What is the InChIKey of 4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid?
The InChIKey is GXEOOZDZWNGGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N4O2S/c1-5(10(17)18)2-3-16-9(13-14-15-16)6-4-7(11)19-8(6)12/h4-5H,2-3H2,1H3,(H,17,18).
What are the key properties of 4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid?
4-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-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]-2-methylbutanoic acid is sourced from PubChem (CID 107967078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).