2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid

C11H12N4O2S — CID 43538118

IUPAC2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
SMILESCC(CSc1nnnn1-c1ccccc1)C(=O)O
InChIInChI=1S/C11H12N4O2S/c1-8(10(16)17)7-18-11-12-13-14-15(11)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyPPTLEASHMULAMN-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.48
Rot. Bonds5

About 2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid

2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid (PubChem CID 43538118) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
PubChem CID43538118
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
SMILESCC(CSc1nnnn1-c1ccccc1)C(=O)O
InChIInChI=1S/C11H12N4O2S/c1-8(10(16)17)7-18-11-12-13-14-15(11)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyPPTLEASHMULAMN-UHFFFAOYSA-N
XLogP1.48
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-chloro-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol
CID 15140296
2-(1-phenyltetrazol-5-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1449901
1-[4-[(2R)-butan-2-yl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 7757146
2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid
CID 63098592
2-methyl-3-(1-methyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538122
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfanylbutan-2-amine
CID 64648593
2-[1-(1-phenyltetrazol-5-yl)sulfanylpropan-2-yl]pyridine
CID 123935280
3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylpropanehydrazide
CID 63582154
4-[5-[(2R)-2-hydroxypropyl]sulfanyltetrazol-1-yl]phenol
CID 106933316
(2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
CID 40555263

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid?
The IUPAC name of 2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid (CID 43538118) is 2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid is CC(CSc1nnnn1-c1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid?
The InChIKey is PPTLEASHMULAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-8(10(16)17)7-18-11-12-13-14-15(11)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,16,17).
What are the key properties of 2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid?
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid has a molecular weight of 264.31 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid is sourced from PubChem (CID 43538118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).