4-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid

C12H13ClN4O2 — CID 80541235

IUPAC4-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1nnnc1-c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H13ClN4O2/c1-8(12(18)19)6-7-17-11(14-15-16-17)9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,18,19)
InChIKeyNGDWMHMQQRSDPC-UHFFFAOYSA-N
MW280.72 g/mol
LogP2.10
Rot. Bonds5

About 4-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid

4-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid (PubChem CID 80541235) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
PubChem CID80541235
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name4-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1nnnc1-c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H13ClN4O2/c1-8(12(18)19)6-7-17-11(14-15-16-17)9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,18,19)
InChIKeyNGDWMHMQQRSDPC-UHFFFAOYSA-N
XLogP2.10
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66047456
4-[5-(2,4-dichlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541340
2-methyl-4-[5-(6-methyl-3-pyridinyl)tetrazol-1-yl]butanoic acid
CID 80541240
4-[5-(2-chloro-6-fluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541612
4-[5-(2,3-dichlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541594
4-[5-(2,3-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541642
4-[5-(2,4-dimethylphenyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541663
4-[5-(3-fluoro-4-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541308
3-[5-(4-chlorophenyl)tetrazol-1-yl]-1-phenylpropan-1-one
CID 46890515
4-[5-(4-bromo-2,6-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541359
4-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid
CID 80541593
2-methyl-4-[5-(5-methylpyrazin-2-yl)tetrazol-1-yl]butanoic acid
CID 80541339

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid (CID 80541235) is 4-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid is CC(CCn1nnnc1-c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 4-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The InChIKey is NGDWMHMQQRSDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-8(12(18)19)6-7-17-11(14-15-16-17)9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,18,19).
What are the key properties of 4-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
4-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid has a molecular weight of 280.72 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 80541235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).