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

C13H21N3O2S — CID 43370575

IUPAC2-[[5-ethyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1C1CCCC(C)C1
InChIInChI=1S/C13H21N3O2S/c1-3-11-14-15-13(19-8-12(17)18)16(11)10-6-4-5-9(2)7-10/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyUAJBIQISNQDBLQ-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.77
Rot. Bonds5

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

2-[[5-ethyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43370575) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[[5-ethyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-ethyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43370575
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[[5-ethyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1C1CCCC(C)C1
InChIInChI=1S/C13H21N3O2S/c1-3-11-14-15-13(19-8-12(17)18)16(11)10-6-4-5-9(2)7-10/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyUAJBIQISNQDBLQ-UHFFFAOYSA-N
XLogP2.77
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-ethyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43370575) is 2-[[5-ethyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-ethyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-ethyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1C1CCCC(C)C1.
What is the InChIKey of 2-[[5-ethyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is UAJBIQISNQDBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-3-11-14-15-13(19-8-12(17)18)16(11)10-6-4-5-9(2)7-10/h9-10H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[[5-ethyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-ethyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 283.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43370575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).