2-[[5-amino-4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H20N4O2S — CID 64572406

IUPAC2-[[5-amino-4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCCC(n2c(N)nnc2SCC(=O)O)C1C
InChIInChI=1S/C12H20N4O2S/c1-7-4-3-5-9(8(7)2)16-11(13)14-15-12(16)19-6-10(17)18/h7-9H,3-6H2,1-2H3,(H2,13,14)(H,17,18)
InChIKeyAMNOHTDEDQMRPH-UHFFFAOYSA-N
MW284.39 g/mol
LogP2.03
Rot. Bonds4

About 2-[[5-amino-4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-amino-4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64572406) has the molecular formula C12H20N4O2S and a molecular weight of 284.39 g/mol. Its IUPAC name is 2-[[5-amino-4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64572406
Molecular FormulaC12H20N4O2S
Molecular Weight284.39 g/mol
Exact Mass284.13
IUPAC Name2-[[5-amino-4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCCC(n2c(N)nnc2SCC(=O)O)C1C
InChIInChI=1S/C12H20N4O2S/c1-7-4-3-5-9(8(7)2)16-11(13)14-15-12(16)19-6-10(17)18/h7-9H,3-6H2,1-2H3,(H2,13,14)(H,17,18)
InChIKeyAMNOHTDEDQMRPH-UHFFFAOYSA-N
XLogP2.03
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-amino-4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-amino-4-(2,3-dimethylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64920712
2-[[5-amino-4-(2,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573271
2-[[5-amino-4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573919
2-[[5-amino-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 80732615
2-[[5-amino-4-(thiolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103064922
2-[[5-ethyl-4-(3-ethyl-2-methylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64916827
2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83024241
2-[[5-(6-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300708
2-[[4-(2-methylcyclopropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62409577
2-[[5-amino-4-[(1-methylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114137858
2-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54882406
2-[[4-(2-methylcyclopropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62409392

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64572406) is 2-[[5-amino-4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC1CCCC(n2c(N)nnc2SCC(=O)O)C1C.
What is the InChIKey of 2-[[5-amino-4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is AMNOHTDEDQMRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-7-4-3-5-9(8(7)2)16-11(13)14-15-12(16)19-6-10(17)18/h7-9H,3-6H2,1-2H3,(H2,13,14)(H,17,18).
What are the key properties of 2-[[5-amino-4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 284.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64572406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).