3-[2-(ethylamino)-4,6-dimethylcyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C15H28N4OS — CID 64737164

IUPAC3-[2-(ethylamino)-4,6-dimethylcyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC2C(C)CC(C)CC2NCC)n[nH]c1=O
InChIInChI=1S/C15H28N4OS/c1-5-7-19-14(20)17-18-15(19)21-13-11(4)8-10(3)9-12(13)16-6-2/h10-13,16H,5-9H2,1-4H3,(H,17,20)
InChIKeyPBSNHVRHQKGITG-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.49
Rot. Bonds6

About 3-[2-(ethylamino)-4,6-dimethylcyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[2-(ethylamino)-4,6-dimethylcyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 64737164) has the molecular formula C15H28N4OS and a molecular weight of 312.48 g/mol. Its IUPAC name is 3-[2-(ethylamino)-4,6-dimethylcyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(ethylamino)-4,6-dimethylcyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID64737164
Molecular FormulaC15H28N4OS
Molecular Weight312.48 g/mol
Exact Mass312.20
IUPAC Name3-[2-(ethylamino)-4,6-dimethylcyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC2C(C)CC(C)CC2NCC)n[nH]c1=O
InChIInChI=1S/C15H28N4OS/c1-5-7-19-14(20)17-18-15(19)21-13-11(4)8-10(3)9-12(13)16-6-2/h10-13,16H,5-9H2,1-4H3,(H,17,20)
InChIKeyPBSNHVRHQKGITG-UHFFFAOYSA-N
XLogP2.49
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2,4-dimethyl-6-(propylamino)cyclohexyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64737548
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclobutane-1-carboxylic acid
CID 80996047
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-ethyl-3,5-dimethylcyclohexan-1-amine
CID 64734796
3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 64734804
4-ethyl-3-(3-methylcyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 126798499
3-(2-oxooxolan-3-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 17390723
3-[(1R,2S)-2-hydroxycyclopentyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 94865656
4-ethyl-3-[3-(ethylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64722473
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 11905387
N-ethyl-3,5-dimethyl-2-thiophen-2-ylsulfanylcyclohexan-1-amine
CID 64736359
3-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 7455760
3-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 7456037

Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethylamino)-4,6-dimethylcyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(ethylamino)-4,6-dimethylcyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 64737164) is 3-[2-(ethylamino)-4,6-dimethylcyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(ethylamino)-4,6-dimethylcyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(ethylamino)-4,6-dimethylcyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SC2C(C)CC(C)CC2NCC)n[nH]c1=O.
What is the InChIKey of 3-[2-(ethylamino)-4,6-dimethylcyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is PBSNHVRHQKGITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4OS/c1-5-7-19-14(20)17-18-15(19)21-13-11(4)8-10(3)9-12(13)16-6-2/h10-13,16H,5-9H2,1-4H3,(H,17,20).
What are the key properties of 3-[2-(ethylamino)-4,6-dimethylcyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[2-(ethylamino)-4,6-dimethylcyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 312.48 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethylamino)-4,6-dimethylcyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64737164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).