3-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid

C12H14N4O2S — CID 63098412

IUPAC3-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid
SMILESCCC(CC(=O)O)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C12H14N4O2S/c1-2-10(8-11(17)18)19-12-13-14-15-16(12)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,17,18)
InChIKeyLNIBHHSPEWOWBS-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.01
Rot. Bonds6

About 3-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid

3-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid (PubChem CID 63098412) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 3-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid.

Molecular Properties

Compound Name3-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid
PubChem CID63098412
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name3-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid
SMILESCCC(CC(=O)O)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C12H14N4O2S/c1-2-10(8-11(17)18)19-12-13-14-15-16(12)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,17,18)
InChIKeyLNIBHHSPEWOWBS-UHFFFAOYSA-N
XLogP2.01
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1-phenyltetrazol-5-yl)sulfanylpentanoic 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

ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 79357235
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
ethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate
CID 7474075
(2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7762419
(2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
CID 40555263
N,N-dimethyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 17398164
4-amino-2-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid
CID 64695475
2-(1-phenyltetrazol-5-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1449901
N-(1-phenylbutyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51183645
N-(2-methylbutan-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 134037851
(2S)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621223
2-amino-2-methyl-4-(1-phenyltetrazol-5-yl)sulfanylpentanamide
CID 64711465

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid?
The IUPAC name of 3-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid (CID 63098412) is 3-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid.
What is the SMILES notation for 3-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid?
The canonical SMILES for 3-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid is CCC(CC(=O)O)Sc1nnnn1-c1ccccc1.
What is the InChIKey of 3-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid?
The InChIKey is LNIBHHSPEWOWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-2-10(8-11(17)18)19-12-13-14-15-16(12)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,17,18).
What are the key properties of 3-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid?
3-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid has a molecular weight of 278.34 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid is sourced from PubChem (CID 63098412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).