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

C11H17N3O2S — CID 43148557

IUPAC2-[[4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCCCC1n1cnnc1SCC(=O)O
InChIInChI=1S/C11H17N3O2S/c1-8-4-2-3-5-9(8)14-7-12-13-11(14)17-6-10(15)16/h7-9H,2-6H2,1H3,(H,15,16)
InChIKeyYNDNSINSCAIJQB-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.21
Rot. Bonds4

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

2-[[4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43148557) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[[4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43148557
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name2-[[4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCCCC1n1cnnc1SCC(=O)O
InChIInChI=1S/C11H17N3O2S/c1-8-4-2-3-5-9(8)14-7-12-13-11(14)17-6-10(15)16/h7-9H,2-6H2,1H3,(H,15,16)
InChIKeyYNDNSINSCAIJQB-UHFFFAOYSA-N
XLogP2.21
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43148557) is 2-[[4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC1CCCCC1n1cnnc1SCC(=O)O.
What is the InChIKey of 2-[[4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is YNDNSINSCAIJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-8-4-2-3-5-9(8)14-7-12-13-11(14)17-6-10(15)16/h7-9H,2-6H2,1H3,(H,15,16).
What are the key properties of 2-[[4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 255.34 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43148557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).