3-(2-amino-5-propan-2-ylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C13H24N4OS — CID 64632158

IUPAC3-(2-amino-5-propan-2-ylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC2CC(C(C)C)CCC2N)n[nH]c1=O
InChIInChI=1S/C13H24N4OS/c1-4-17-12(18)15-16-13(17)19-11-7-9(8(2)3)5-6-10(11)14/h8-11H,4-7,14H2,1-3H3,(H,15,18)
InChIKeyWADZOXAXJUUKCW-UHFFFAOYSA-N
MW284.43 g/mol
LogP1.84
Rot. Bonds4

About 3-(2-amino-5-propan-2-ylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-(2-amino-5-propan-2-ylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 64632158) has the molecular formula C13H24N4OS and a molecular weight of 284.43 g/mol. Its IUPAC name is 3-(2-amino-5-propan-2-ylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-5-propan-2-ylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID64632158
Molecular FormulaC13H24N4OS
Molecular Weight284.43 g/mol
Exact Mass284.17
IUPAC Name3-(2-amino-5-propan-2-ylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC2CC(C(C)C)CCC2N)n[nH]c1=O
InChIInChI=1S/C13H24N4OS/c1-4-17-12(18)15-16-13(17)19-11-7-9(8(2)3)5-6-10(11)14/h8-11H,4-7,14H2,1-3H3,(H,15,18)
InChIKeyWADZOXAXJUUKCW-UHFFFAOYSA-N
XLogP1.84
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-propan-2-ylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-5-propan-2-ylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 64632158) is 3-(2-amino-5-propan-2-ylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-5-propan-2-ylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-5-propan-2-ylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SC2CC(C(C)C)CCC2N)n[nH]c1=O.
What is the InChIKey of 3-(2-amino-5-propan-2-ylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is WADZOXAXJUUKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4OS/c1-4-17-12(18)15-16-13(17)19-11-7-9(8(2)3)5-6-10(11)14/h8-11H,4-7,14H2,1-3H3,(H,15,18).
What are the key properties of 3-(2-amino-5-propan-2-ylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-(2-amino-5-propan-2-ylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 284.43 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-propan-2-ylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64632158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).