4-ethyl-3-[2-[1-(propylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one

C15H22N4OS — CID 62883946

IUPAC4-ethyl-3-[2-[1-(propylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCNC(C)c1ccccc1Sc1n[nH]c(=O)n1CC
InChIInChI=1S/C15H22N4OS/c1-4-10-16-11(3)12-8-6-7-9-13(12)21-15-18-17-14(20)19(15)5-2/h6-9,11,16H,4-5,10H2,1-3H3,(H,17,20)
InChIKeyOOFIKINUGJQXFL-UHFFFAOYSA-N
MW306.44 g/mol
LogP2.80
Rot. Bonds7

About 4-ethyl-3-[2-[1-(propylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one

4-ethyl-3-[2-[1-(propylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 62883946) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 4-ethyl-3-[2-[1-(propylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[2-[1-(propylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID62883946
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name4-ethyl-3-[2-[1-(propylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCNC(C)c1ccccc1Sc1n[nH]c(=O)n1CC
InChIInChI=1S/C15H22N4OS/c1-4-10-16-11(3)12-8-6-7-9-13(12)21-15-18-17-14(20)19(15)5-2/h6-9,11,16H,4-5,10H2,1-3H3,(H,17,20)
InChIKeyOOFIKINUGJQXFL-UHFFFAOYSA-N
XLogP2.80
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-[1-(propylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[2-[1-(propylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 62883946) is 4-ethyl-3-[2-[1-(propylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[2-[1-(propylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[2-[1-(propylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one is CCCNC(C)c1ccccc1Sc1n[nH]c(=O)n1CC.
What is the InChIKey of 4-ethyl-3-[2-[1-(propylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is OOFIKINUGJQXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-4-10-16-11(3)12-8-6-7-9-13(12)21-15-18-17-14(20)19(15)5-2/h6-9,11,16H,4-5,10H2,1-3H3,(H,17,20).
What are the key properties of 4-ethyl-3-[2-[1-(propylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-[2-[1-(propylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 306.44 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-[1-(propylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).