3-[5-(3-chloro-4-methylthiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid

C10H11ClN4O2S — CID 103406894

IUPAC3-[5-(3-chloro-4-methylthiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCc1csc(-c2nnnn2CC(C)C(=O)O)c1Cl
InChIInChI=1S/C10H11ClN4O2S/c1-5(10(16)17)3-15-9(12-13-14-15)8-7(11)6(2)4-18-8/h4-5H,3H2,1-2H3,(H,16,17)
InChIKeyUOPNIMHTEQVQIB-UHFFFAOYSA-N
MW286.74 g/mol
LogP2.08
Rot. Bonds4

About 3-[5-(3-chloro-4-methylthiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid

3-[5-(3-chloro-4-methylthiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid (PubChem CID 103406894) has the molecular formula C10H11ClN4O2S and a molecular weight of 286.74 g/mol. Its IUPAC name is 3-[5-(3-chloro-4-methylthiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-(3-chloro-4-methylthiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
PubChem CID103406894
Molecular FormulaC10H11ClN4O2S
Molecular Weight286.74 g/mol
Exact Mass286.03
IUPAC Name3-[5-(3-chloro-4-methylthiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCc1csc(-c2nnnn2CC(C)C(=O)O)c1Cl
InChIInChI=1S/C10H11ClN4O2S/c1-5(10(16)17)3-15-9(12-13-14-15)8-7(11)6(2)4-18-8/h4-5H,3H2,1-2H3,(H,16,17)
InChIKeyUOPNIMHTEQVQIB-UHFFFAOYSA-N
XLogP2.08
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66047456
2-[[5-(3-chlorothiophen-2-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid
CID 80641921
3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66047221
3-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 81262480
3-[5-(4-methoxyphenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66045094
3-[5-(furan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66046032
3-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66046757
3-[5-(2,6-dimethyl-3-pyridinyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66046506
3-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66046518
3-[[5-(3-chlorothiophen-2-yl)tetrazol-1-yl]methyl]pentanoic acid
CID 81070225
4-[5-(3-bromothiophen-2-yl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541512
3-[5-(6-fluoro-1-benzothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
CID 81106872

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chloro-4-methylthiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[5-(3-chloro-4-methylthiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid (CID 103406894) is 3-[5-(3-chloro-4-methylthiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-(3-chloro-4-methylthiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-(3-chloro-4-methylthiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid is Cc1csc(-c2nnnn2CC(C)C(=O)O)c1Cl.
What is the InChIKey of 3-[5-(3-chloro-4-methylthiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is UOPNIMHTEQVQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O2S/c1-5(10(16)17)3-15-9(12-13-14-15)8-7(11)6(2)4-18-8/h4-5H,3H2,1-2H3,(H,16,17).
What are the key properties of 3-[5-(3-chloro-4-methylthiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
3-[5-(3-chloro-4-methylthiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 286.74 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chloro-4-methylthiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 103406894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).