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

C14H19BrN4OS — CID 62910538

IUPAC3-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCNC(C)c1ccc(Sc2n[nH]c(=O)n2CC)c(Br)c1
InChIInChI=1S/C14H19BrN4OS/c1-4-16-9(3)10-6-7-12(11(15)8-10)21-14-18-17-13(20)19(14)5-2/h6-9,16H,4-5H2,1-3H3,(H,17,20)
InChIKeyDRQLZHFOQAAZHF-UHFFFAOYSA-N
MW371.30 g/mol
LogP3.18
Rot. Bonds6

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

3-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62910538) has the molecular formula C14H19BrN4OS and a molecular weight of 371.30 g/mol. Its IUPAC name is 3-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62910538
Molecular FormulaC14H19BrN4OS
Molecular Weight371.30 g/mol
Exact Mass370.05
IUPAC Name3-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCNC(C)c1ccc(Sc2n[nH]c(=O)n2CC)c(Br)c1
InChIInChI=1S/C14H19BrN4OS/c1-4-16-9(3)10-6-7-12(11(15)8-10)21-14-18-17-13(20)19(14)5-2/h6-9,16H,4-5H2,1-3H3,(H,17,20)
InChIKeyDRQLZHFOQAAZHF-UHFFFAOYSA-N
XLogP3.18
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 78951373
3-[2-bromo-4-(hydroxymethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 114063175
3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63371425
1-[3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine
CID 62912275
4-ethyl-3-[2-[1-(propylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883946
3-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 81159074
4-ethyl-3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 78951593
3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 114864553
1-[3-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]-N-ethylethanamine
CID 102925144
3-[2-(2-aminoethyl)-5-bromophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 55238740
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
CID 55128803
3-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63734138

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 62910538) is 3-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCNC(C)c1ccc(Sc2n[nH]c(=O)n2CC)c(Br)c1.
What is the InChIKey of 3-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is DRQLZHFOQAAZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4OS/c1-4-16-9(3)10-6-7-12(11(15)8-10)21-14-18-17-13(20)19(14)5-2/h6-9,16H,4-5H2,1-3H3,(H,17,20).
What are the key properties of 3-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 371.30 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62910538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).