2-[[5-(3-chlorothiophen-2-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid

C12H15ClN4O2S — CID 80641921

IUPAC2-[[5-(3-chlorothiophen-2-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(Cn1nnnc1-c1sccc1Cl)C(=O)O
InChIInChI=1S/C12H15ClN4O2S/c1-7(2)5-8(12(18)19)6-17-11(14-15-16-17)10-9(13)3-4-20-10/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)
InChIKeyIOQIDEREZGGHRM-UHFFFAOYSA-N
MW314.80 g/mol
LogP2.80
Rot. Bonds6

About 2-[[5-(3-chlorothiophen-2-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid

2-[[5-(3-chlorothiophen-2-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid (PubChem CID 80641921) has the molecular formula C12H15ClN4O2S and a molecular weight of 314.80 g/mol. Its IUPAC name is 2-[[5-(3-chlorothiophen-2-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[5-(3-chlorothiophen-2-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid
PubChem CID80641921
Molecular FormulaC12H15ClN4O2S
Molecular Weight314.80 g/mol
Exact Mass314.06
IUPAC Name2-[[5-(3-chlorothiophen-2-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(Cn1nnnc1-c1sccc1Cl)C(=O)O
InChIInChI=1S/C12H15ClN4O2S/c1-7(2)5-8(12(18)19)6-17-11(14-15-16-17)10-9(13)3-4-20-10/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)
InChIKeyIOQIDEREZGGHRM-UHFFFAOYSA-N
XLogP2.80
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorothiophen-2-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[5-(3-chlorothiophen-2-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid (CID 80641921) is 2-[[5-(3-chlorothiophen-2-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[5-(3-chlorothiophen-2-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[5-(3-chlorothiophen-2-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid is CC(C)CC(Cn1nnnc1-c1sccc1Cl)C(=O)O.
What is the InChIKey of 2-[[5-(3-chlorothiophen-2-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid?
The InChIKey is IOQIDEREZGGHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2S/c1-7(2)5-8(12(18)19)6-17-11(14-15-16-17)10-9(13)3-4-20-10/h3-4,7-8H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 2-[[5-(3-chlorothiophen-2-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid?
2-[[5-(3-chlorothiophen-2-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid has a molecular weight of 314.80 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chlorothiophen-2-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 80641921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).