1-(cyclopropylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxylic acid

C13H20N4O2S — CID 79633892

IUPAC1-(cyclopropylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxylic acid
SMILESCc1nc(SC2CCCC(NC3CC3)(C(=O)O)C2)n[nH]1
InChIInChI=1S/C13H20N4O2S/c1-8-14-12(17-16-8)20-10-3-2-6-13(7-10,11(18)19)15-9-4-5-9/h9-10,15H,2-7H2,1H3,(H,18,19)(H,14,16,17)
InChIKeyVWCMZDVFSCSCJM-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.72
Rot. Bonds5

About 1-(cyclopropylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxylic acid

1-(cyclopropylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxylic acid (PubChem CID 79633892) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 1-(cyclopropylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxylic acid
PubChem CID79633892
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name1-(cyclopropylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxylic acid
SMILESCc1nc(SC2CCCC(NC3CC3)(C(=O)O)C2)n[nH]1
InChIInChI=1S/C13H20N4O2S/c1-8-14-12(17-16-8)20-10-3-2-6-13(7-10,11(18)19)15-9-4-5-9/h9-10,15H,2-7H2,1H3,(H,18,19)(H,14,16,17)
InChIKeyVWCMZDVFSCSCJM-UHFFFAOYSA-N
XLogP1.72
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(cyclopropylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxamide
CID 79635303
1-(cyclopropylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
CID 79635859
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79635775
1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile
CID 79636479
3-cyclohexylsulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylic acid
CID 79653391
1-(cyclopropylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid
CID 115383599
N-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentan-1-amine
CID 64722683
1-(cyclopropylamino)cyclododecane-1-carboxylic acid
CID 43754451
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79649601
1-(cyclopropylamino)-3-(2,4-dimethylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 79645241
3-(4-bromophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylic acid
CID 79653433
1-(cyclopropylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylic acid
CID 79654393

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(cyclopropylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxylic acid (CID 79633892) is 1-(cyclopropylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(cyclopropylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(cyclopropylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxylic acid is Cc1nc(SC2CCCC(NC3CC3)(C(=O)O)C2)n[nH]1.
What is the InChIKey of 1-(cyclopropylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxylic acid?
The InChIKey is VWCMZDVFSCSCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-8-14-12(17-16-8)20-10-3-2-6-13(7-10,11(18)19)15-9-4-5-9/h9-10,15H,2-7H2,1H3,(H,18,19)(H,14,16,17).
What are the key properties of 1-(cyclopropylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxylic acid?
1-(cyclopropylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxylic acid has a molecular weight of 296.40 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79633892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).