4-ethyl-3-(2-hydroxycyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one

C10H17N3O2S — CID 60715034

IUPAC4-ethyl-3-(2-hydroxycyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC2CCCCC2O)n[nH]c1=O
InChIInChI=1S/C10H17N3O2S/c1-2-13-9(15)11-12-10(13)16-8-6-4-3-5-7(8)14/h7-8,14H,2-6H2,1H3,(H,11,15)
InChIKeyKFMSQASGTQZRNN-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.99
Rot. Bonds3

About 4-ethyl-3-(2-hydroxycyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one

4-ethyl-3-(2-hydroxycyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 60715034) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 4-ethyl-3-(2-hydroxycyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-(2-hydroxycyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID60715034
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name4-ethyl-3-(2-hydroxycyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC2CCCCC2O)n[nH]c1=O
InChIInChI=1S/C10H17N3O2S/c1-2-13-9(15)11-12-10(13)16-8-6-4-3-5-7(8)14/h7-8,14H,2-6H2,1H3,(H,11,15)
InChIKeyKFMSQASGTQZRNN-UHFFFAOYSA-N
XLogP0.99
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(2-hydroxycyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-(2-hydroxycyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one (CID 60715034) is 4-ethyl-3-(2-hydroxycyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-(2-hydroxycyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-(2-hydroxycyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one is CCn1c(SC2CCCCC2O)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-(2-hydroxycyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is KFMSQASGTQZRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-2-13-9(15)11-12-10(13)16-8-6-4-3-5-7(8)14/h7-8,14H,2-6H2,1H3,(H,11,15).
What are the key properties of 4-ethyl-3-(2-hydroxycyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-(2-hydroxycyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 243.33 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-hydroxycyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60715034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).