4-cyclopropyl-3-[2-(ethylamino)-4-hydroxybutyl]sulfanyl-1H-1,2,4-triazol-5-one

C11H20N4O2S — CID 64929918

IUPAC4-cyclopropyl-3-[2-(ethylamino)-4-hydroxybutyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCNC(CCO)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H20N4O2S/c1-2-12-8(5-6-16)7-18-11-14-13-10(17)15(11)9-3-4-9/h8-9,12,16H,2-7H2,1H3,(H,13,17)
InChIKeyLWNHEWACHXTZEH-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.36
Rot. Bonds8

About 4-cyclopropyl-3-[2-(ethylamino)-4-hydroxybutyl]sulfanyl-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-[2-(ethylamino)-4-hydroxybutyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 64929918) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-(ethylamino)-4-hydroxybutyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-(ethylamino)-4-hydroxybutyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID64929918
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Name4-cyclopropyl-3-[2-(ethylamino)-4-hydroxybutyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCNC(CCO)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H20N4O2S/c1-2-12-8(5-6-16)7-18-11-14-13-10(17)15(11)9-3-4-9/h8-9,12,16H,2-7H2,1H3,(H,13,17)
InChIKeyLWNHEWACHXTZEH-UHFFFAOYSA-N
XLogP0.36
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyclopropyl-3-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64926961
4-cyclopropyl-3-[2-(ethylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64631971
4-cyclopropyl-3-[3-(ethylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64633947
4-cyclopropyl-3-[2-(ethylamino)-2-phenylethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64633944
4-cyclopropyl-3-[2-hydroxy-3-(propan-2-ylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883420
ethyl 2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 62882223
4-cyclopropyl-3-[2-(propylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64634539
4-cyclopropyl-3-(2,2-dimethoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 66222369
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide
CID 55128769
3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 65016544
3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 114228909
4-cyclopropyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 106992459

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[2-(ethylamino)-4-hydroxybutyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[2-(ethylamino)-4-hydroxybutyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 64929918) is 4-cyclopropyl-3-[2-(ethylamino)-4-hydroxybutyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[2-(ethylamino)-4-hydroxybutyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[2-(ethylamino)-4-hydroxybutyl]sulfanyl-1H-1,2,4-triazol-5-one is CCNC(CCO)CSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[2-(ethylamino)-4-hydroxybutyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is LWNHEWACHXTZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-2-12-8(5-6-16)7-18-11-14-13-10(17)15(11)9-3-4-9/h8-9,12,16H,2-7H2,1H3,(H,13,17).
What are the key properties of 4-cyclopropyl-3-[2-(ethylamino)-4-hydroxybutyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[2-(ethylamino)-4-hydroxybutyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 272.37 g/mol, XLogP of 0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-(ethylamino)-4-hydroxybutyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64929918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).