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

C11H20N4OS — CID 64633947

IUPAC4-cyclopropyl-3-[3-(ethylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCNC(C)CCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H20N4OS/c1-3-12-8(2)6-7-17-11-14-13-10(16)15(11)9-4-5-9/h8-9,12H,3-7H2,1-2H3,(H,13,16)
InChIKeyYWSMZPGBOHEVKJ-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.39
Rot. Bonds7

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

4-cyclopropyl-3-[3-(ethylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 64633947) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-cyclopropyl-3-[3-(ethylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[3-(ethylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID64633947
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name4-cyclopropyl-3-[3-(ethylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCNC(C)CCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H20N4OS/c1-3-12-8(2)6-7-17-11-14-13-10(16)15(11)9-4-5-9/h8-9,12H,3-7H2,1-2H3,(H,13,16)
InChIKeyYWSMZPGBOHEVKJ-UHFFFAOYSA-N
XLogP1.39
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclopropyl-3-[2-(ethylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64631971
3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 64633758
4-cyclopropyl-3-[2-(ethylamino)-4-hydroxybutyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64929918
4-cyclopropyl-3-[2-(propylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64634539
4-cyclopropyl-3-[2-(ethylamino)-2-phenylethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64633944
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanoate
CID 63033482
4-cyclopropyl-3-[2-hydroxy-3-(propan-2-ylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883420
4-cyclopropyl-3-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64926961
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-[3-(tert-butylamino)propylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882553
5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 62882211

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[3-(ethylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[3-(ethylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one (CID 64633947) is 4-cyclopropyl-3-[3-(ethylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[3-(ethylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[3-(ethylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one is CCNC(C)CCSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[3-(ethylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is YWSMZPGBOHEVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-3-12-8(2)6-7-17-11-14-13-10(16)15(11)9-4-5-9/h8-9,12H,3-7H2,1-2H3,(H,13,16).
What are the key properties of 4-cyclopropyl-3-[3-(ethylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[3-(ethylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 256.37 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[3-(ethylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64633947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).