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

C14H21N3O2S — CID 43370572

IUPAC2-[[5-cyclopropyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCCC(n2c(SCC(=O)O)nnc2C2CC2)C1
InChIInChI=1S/C14H21N3O2S/c1-9-3-2-4-11(7-9)17-13(10-5-6-10)15-16-14(17)20-8-12(18)19/h9-11H,2-8H2,1H3,(H,18,19)
InChIKeyUMUCUNXPPNEOJQ-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.08
Rot. Bonds5

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

2-[[5-cyclopropyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43370572) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43370572
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-[[5-cyclopropyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCCC(n2c(SCC(=O)O)nnc2C2CC2)C1
InChIInChI=1S/C14H21N3O2S/c1-9-3-2-4-11(7-9)17-13(10-5-6-10)15-16-14(17)20-8-12(18)19/h9-11H,2-8H2,1H3,(H,18,19)
InChIKeyUMUCUNXPPNEOJQ-UHFFFAOYSA-N
XLogP3.08
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-cyclopropyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43370572) is 2-[[5-cyclopropyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-cyclopropyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC1CCCC(n2c(SCC(=O)O)nnc2C2CC2)C1.
What is the InChIKey of 2-[[5-cyclopropyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is UMUCUNXPPNEOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-9-3-2-4-11(7-9)17-13(10-5-6-10)15-16-14(17)20-8-12(18)19/h9-11H,2-8H2,1H3,(H,18,19).
What are the key properties of 2-[[5-cyclopropyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-cyclopropyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 295.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43370572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).