3-[1-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one

C7H8BrN5OS — CID 137262461

IUPAC3-[1-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(Nc1nc(Br)cs1)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C7H8BrN5OS/c1-3(5-11-6(14)13-12-5)9-7-10-4(8)2-15-7/h2-3H,1H3,(H,9,10)(H2,11,12,13,14)
InChIKeySMDMDTRVCDMCRO-UHFFFAOYSA-N
MW290.15 g/mol
LogP1.49
Rot. Bonds3

About 3-[1-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137262461) has the molecular formula C7H8BrN5OS and a molecular weight of 290.15 g/mol. Its IUPAC name is 3-[1-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137262461
Molecular FormulaC7H8BrN5OS
Molecular Weight290.15 g/mol
Exact Mass288.96
IUPAC Name3-[1-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(Nc1nc(Br)cs1)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C7H8BrN5OS/c1-3(5-11-6(14)13-12-5)9-7-10-4(8)2-15-7/h2-3H,1H3,(H,9,10)(H2,11,12,13,14)
InChIKeySMDMDTRVCDMCRO-UHFFFAOYSA-N
XLogP1.49
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[1-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

2-methylsulfanyl-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 136883270
3-[(1S)-1-(methylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137266426
2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoic acid
CID 79399326
methyl 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoate
CID 79398752
4-bromo-N-[1-(2-fluorophenyl)ethyl]-1,3-thiazol-2-amine
CID 79400620
1-methyl-3-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]urea
CID 137262526
6-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid
CID 79399334
2-[(4-bromo-1,3-thiazol-2-yl)amino]-N-propylpropanamide
CID 79399138
4-bromo-N-(1-cyclohexylethyl)-1,3-thiazol-2-amine
CID 79398777
4-bromo-N-(1-methoxy-3-methylbutan-2-yl)-1,3-thiazol-2-amine
CID 79398911
2-N-(4-bromo-1,3-thiazol-2-yl)pentane-1,2-diamine
CID 79399915
4-N-(4-bromo-1,3-thiazol-2-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 79400219

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137262461) is 3-[1-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(Nc1nc(Br)cs1)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[1-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is SMDMDTRVCDMCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN5OS/c1-3(5-11-6(14)13-12-5)9-7-10-4(8)2-15-7/h2-3H,1H3,(H,9,10)(H2,11,12,13,14).
What are the key properties of 3-[1-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 290.15 g/mol, XLogP of 1.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137262461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).