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

C11H20N4OS — CID 64632361

IUPAC3-(2-amino-5-methylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC2CC(C)CCC2N)n[nH]c1=O
InChIInChI=1S/C11H20N4OS/c1-3-15-10(16)13-14-11(15)17-9-6-7(2)4-5-8(9)12/h7-9H,3-6,12H2,1-2H3,(H,13,16)
InChIKeyFHDNHKAEMKITAQ-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.20
Rot. Bonds3

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

3-(2-amino-5-methylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 64632361) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-(2-amino-5-methylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-5-methylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID64632361
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name3-(2-amino-5-methylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC2CC(C)CCC2N)n[nH]c1=O
InChIInChI=1S/C11H20N4OS/c1-3-15-10(16)13-14-11(15)17-9-6-7(2)4-5-8(9)12/h7-9H,3-6,12H2,1-2H3,(H,13,16)
InChIKeyFHDNHKAEMKITAQ-UHFFFAOYSA-N
XLogP1.20
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-3-(3-methylcyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 126798499
4-ethyl-3-(2-methyl-3-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 64905894
4-ethyl-3-(2-hydroxycyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 60715034
4-ethyl-3-[2-(methylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64633343
4-ethyl-3-piperidin-4-ylsulfanyl-1H-1,2,4-triazol-5-one
CID 62884499
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclobutane-1-carboxylic acid
CID 80996047
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexane-1-carbonitrile
CID 62884797
3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 64633143
3-[2,4-dimethyl-6-(propylamino)cyclohexyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64737548
3-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 79862770
4-ethyl-3-[3-(ethylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64722473
3-[(1R,2S)-2-hydroxycyclopentyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 94865656

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-methylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-5-methylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 64632361) is 3-(2-amino-5-methylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-5-methylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-5-methylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SC2CC(C)CCC2N)n[nH]c1=O.
What is the InChIKey of 3-(2-amino-5-methylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is FHDNHKAEMKITAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-3-15-10(16)13-14-11(15)17-9-6-7(2)4-5-8(9)12/h7-9H,3-6,12H2,1-2H3,(H,13,16).
What are the key properties of 3-(2-amino-5-methylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-(2-amino-5-methylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 256.37 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-methylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64632361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).