3-[[1-(4-methylcyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid

C12H20N4O2S — CID 21295623

IUPAC3-[[1-(4-methylcyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid
SMILESCC1CCC(n2nnnc2CSCCC(=O)O)CC1
InChIInChI=1S/C12H20N4O2S/c1-9-2-4-10(5-3-9)16-11(13-14-15-16)8-19-7-6-12(17)18/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyJMPTUSPEDGBBTK-UHFFFAOYSA-N
MW284.39 g/mol
LogP2.13
Rot. Bonds6

About 3-[[1-(4-methylcyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid

3-[[1-(4-methylcyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid (PubChem CID 21295623) has the molecular formula C12H20N4O2S and a molecular weight of 284.39 g/mol. Its IUPAC name is 3-[[1-(4-methylcyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[1-(4-methylcyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid
PubChem CID21295623
Molecular FormulaC12H20N4O2S
Molecular Weight284.39 g/mol
Exact Mass284.13
IUPAC Name3-[[1-(4-methylcyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid
SMILESCC1CCC(n2nnnc2CSCCC(=O)O)CC1
InChIInChI=1S/C12H20N4O2S/c1-9-2-4-10(5-3-9)16-11(13-14-15-16)8-19-7-6-12(17)18/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyJMPTUSPEDGBBTK-UHFFFAOYSA-N
XLogP2.13
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(4-hydroxycyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid
CID 21295618
3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 13208284
3-[(1-ethyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 13208283
3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 13208288
N-[(1-cyclopropyltetrazol-5-yl)methyl]-N,4-dimethylcyclohexan-1-amine
CID 86989057
(2R)-N-cyclopropyl-2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]propanamide
CID 94192936
3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanoic acid
CID 21295412
ethyl 1-(4-methylcyclohexyl)tetrazole-5-carboxylate
CID 79318019
1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-methyltriazole-4-carboxylic acid
CID 62054553
1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62056126
5-iodo-1-(4-methylcyclohexyl)tetrazole
CID 71425663
2-methoxy-N-[[1-(4-methylcyclohexyl)tetrazol-5-yl]methyl]ethanamine
CID 62737442

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methylcyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[1-(4-methylcyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid (CID 21295623) is 3-[[1-(4-methylcyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[1-(4-methylcyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[1-(4-methylcyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid is CC1CCC(n2nnnc2CSCCC(=O)O)CC1.
What is the InChIKey of 3-[[1-(4-methylcyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid?
The InChIKey is JMPTUSPEDGBBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-9-2-4-10(5-3-9)16-11(13-14-15-16)8-19-7-6-12(17)18/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of 3-[[1-(4-methylcyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid?
3-[[1-(4-methylcyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid has a molecular weight of 284.39 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-methylcyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 21295623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).