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

C12H19N3O2S — CID 650635

IUPAC2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1C1CCCCC1
InChIInChI=1S/C12H19N3O2S/c1-2-15-11(9-6-4-3-5-7-9)13-14-12(15)18-8-10(16)17/h9H,2-8H2,1H3,(H,16,17)
InChIKeyGMWDVQIZSPTBNW-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.52
Rot. Bonds5

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

2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 650635) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID650635
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1C1CCCCC1
InChIInChI=1S/C12H19N3O2S/c1-2-15-11(9-6-4-3-5-7-9)13-14-12(15)18-8-10(16)17/h9H,2-8H2,1H3,(H,16,17)
InChIKeyGMWDVQIZSPTBNW-UHFFFAOYSA-N
XLogP2.52
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 650635) is 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is CCn1c(SCC(=O)O)nnc1C1CCCCC1.
What is the InChIKey of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is GMWDVQIZSPTBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-2-15-11(9-6-4-3-5-7-9)13-14-12(15)18-8-10(16)17/h9H,2-8H2,1H3,(H,16,17).
What are the key properties of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 269.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 650635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).