3-[2-cyclopentyl-2-(ethylamino)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C14H26N4OS — CID 104755592

IUPAC3-[2-cyclopentyl-2-(ethylamino)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCNC(CSc1n[nH]c(=O)n1C(C)C)C1CCCC1
InChIInChI=1S/C14H26N4OS/c1-4-15-12(11-7-5-6-8-11)9-20-14-17-16-13(19)18(14)10(2)3/h10-12,15H,4-9H2,1-3H3,(H,16,19)
InChIKeyZMCFYHSFNXJSAL-UHFFFAOYSA-N
MW298.46 g/mol
LogP2.41
Rot. Bonds7

About 3-[2-cyclopentyl-2-(ethylamino)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[2-cyclopentyl-2-(ethylamino)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 104755592) has the molecular formula C14H26N4OS and a molecular weight of 298.46 g/mol. Its IUPAC name is 3-[2-cyclopentyl-2-(ethylamino)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-cyclopentyl-2-(ethylamino)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID104755592
Molecular FormulaC14H26N4OS
Molecular Weight298.46 g/mol
Exact Mass298.18
IUPAC Name3-[2-cyclopentyl-2-(ethylamino)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCNC(CSc1n[nH]c(=O)n1C(C)C)C1CCCC1
InChIInChI=1S/C14H26N4OS/c1-4-15-12(11-7-5-6-8-11)9-20-14-17-16-13(19)18(14)10(2)3/h10-12,15H,4-9H2,1-3H3,(H,16,19)
InChIKeyZMCFYHSFNXJSAL-UHFFFAOYSA-N
XLogP2.41
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-cyclopentyl-2-(ethylamino)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[2-cyclopropyl-2-(ethylamino)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64634336
3-[2-cyclopentyl-2-(propylamino)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 104755579
3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104752300
3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883270
3-[4-(ethylamino)hexylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 106808363
4-cyclopropyl-3-[2-(ethylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64631971
1-cyclohexyl-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 104755169
1-cyclohexyl-N-ethyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine
CID 104755844
3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883271
2-cyclopropyl-2-(methylamino)-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 63905609
3-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 103482694
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid
CID 63097926

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclopentyl-2-(ethylamino)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-cyclopentyl-2-(ethylamino)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 104755592) is 3-[2-cyclopentyl-2-(ethylamino)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-cyclopentyl-2-(ethylamino)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-cyclopentyl-2-(ethylamino)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CCNC(CSc1n[nH]c(=O)n1C(C)C)C1CCCC1.
What is the InChIKey of 3-[2-cyclopentyl-2-(ethylamino)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is ZMCFYHSFNXJSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4OS/c1-4-15-12(11-7-5-6-8-11)9-20-14-17-16-13(19)18(14)10(2)3/h10-12,15H,4-9H2,1-3H3,(H,16,19).
What are the key properties of 3-[2-cyclopentyl-2-(ethylamino)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[2-cyclopentyl-2-(ethylamino)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 298.46 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclopentyl-2-(ethylamino)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 104755592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).