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

C13H22N4O2S — CID 61446734

IUPAC2-[[4-methyl-5-[methyl-(3-methylcyclohexyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCCC(N(C)c2nnc(SCC(=O)O)n2C)C1
InChIInChI=1S/C13H22N4O2S/c1-9-5-4-6-10(7-9)16(2)12-14-15-13(17(12)3)20-8-11(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)
InChIKeyAELYDVINNHWYBY-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.01
Rot. Bonds5

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

2-[[4-methyl-5-[methyl-(3-methylcyclohexyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 61446734) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[[4-methyl-5-[methyl-(3-methylcyclohexyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-methyl-5-[methyl-(3-methylcyclohexyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID61446734
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name2-[[4-methyl-5-[methyl-(3-methylcyclohexyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCCC(N(C)c2nnc(SCC(=O)O)n2C)C1
InChIInChI=1S/C13H22N4O2S/c1-9-5-4-6-10(7-9)16(2)12-14-15-13(17(12)3)20-8-11(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)
InChIKeyAELYDVINNHWYBY-UHFFFAOYSA-N
XLogP2.01
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[5-Methyl-4-(4-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075644
2-[[4-(2,3-Dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43148556
2-[[4-(2-Methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43148557
2-[[4-(4-Methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43148559
2-[1-(2-Methylcyclohexyl)tetrazol-5-yl]sulfanylacetic acid
CID 43149251
2-[1-(4-Methylcyclohexyl)tetrazol-5-yl]sulfanylacetic acid
CID 43149253
2-[[5-Methyl-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149474
2-[[5-Cyclopropyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43370572
2-[[4-(3-Methylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43370573
2-[[4-(3-Methylcyclohexyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43370574
2-[[5-Ethyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43370575
2-[[5-Methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43370576

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[methyl-(3-methylcyclohexyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-methyl-5-[methyl-(3-methylcyclohexyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 61446734) is 2-[[4-methyl-5-[methyl-(3-methylcyclohexyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-methyl-5-[methyl-(3-methylcyclohexyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-methyl-5-[methyl-(3-methylcyclohexyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC1CCCC(N(C)c2nnc(SCC(=O)O)n2C)C1.
What is the InChIKey of 2-[[4-methyl-5-[methyl-(3-methylcyclohexyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is AELYDVINNHWYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-9-5-4-6-10(7-9)16(2)12-14-15-13(17(12)3)20-8-11(18)19/h9-10H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 2-[[4-methyl-5-[methyl-(3-methylcyclohexyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-methyl-5-[methyl-(3-methylcyclohexyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 298.41 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[methyl-(3-methylcyclohexyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61446734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).