3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid

C12H21N5O2S — CID 79634793

IUPAC3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCCC(Sc2nnnn2C)C1
InChIInChI=1S/C12H21N5O2S/c1-3-7-13-12(10(18)19)6-4-5-9(8-12)20-11-14-15-16-17(11)2/h9,13H,3-8H2,1-2H3,(H,18,19)
InChIKeyODDNYOAZZUWIIR-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.07
Rot. Bonds6

About 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid

3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid (PubChem CID 79634793) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
PubChem CID79634793
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Name3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCCC(Sc2nnnn2C)C1
InChIInChI=1S/C12H21N5O2S/c1-3-7-13-12(10(18)19)6-4-5-9(8-12)20-11-14-15-16-17(11)2/h9,13H,3-8H2,1-2H3,(H,18,19)
InChIKeyODDNYOAZZUWIIR-UHFFFAOYSA-N
XLogP1.07
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79635451
ethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79635597
3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634817
3-(4-bromophenyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxamide
CID 79635701
3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634311
methyl 1-amino-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79633730
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79633905
1-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxylic acid
CID 79634039
methyl 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79654534
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79646468
methyl 1-(cyclopropylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclopentane-1-carboxylate
CID 79653447
3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79633898

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid (CID 79634793) is 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid is CCCNC1(C(=O)O)CCCC(Sc2nnnn2C)C1.
What is the InChIKey of 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid?
The InChIKey is ODDNYOAZZUWIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-3-7-13-12(10(18)19)6-4-5-9(8-12)20-11-14-15-16-17(11)2/h9,13H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid?
3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid has a molecular weight of 299.40 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79634793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).