4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1H-1,2,4-triazol-5-one

C8H8BrN3OS — CID 166044471

IUPAC4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1Cc1ccc(Br)s1
InChIInChI=1S/C8H8BrN3OS/c1-5-10-11-8(13)12(5)4-6-2-3-7(9)14-6/h2-3H,4H2,1H3,(H,11,13)
InChIKeyZUYABMVJCWJPAX-UHFFFAOYSA-N
MW274.14 g/mol
LogP1.75
Rot. Bonds2

About 4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1H-1,2,4-triazol-5-one

4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 166044471) has the molecular formula C8H8BrN3OS and a molecular weight of 274.14 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID166044471
Molecular FormulaC8H8BrN3OS
Molecular Weight274.14 g/mol
Exact Mass272.96
IUPAC Name4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1Cc1ccc(Br)s1
InChIInChI=1S/C8H8BrN3OS/c1-5-10-11-8(13)12(5)4-6-2-3-7(9)14-6/h2-3H,4H2,1H3,(H,11,13)
InChIKeyZUYABMVJCWJPAX-UHFFFAOYSA-N
XLogP1.75
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.14
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(5-Bromothiophen-2-YL)methyl]-2-methyl-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910631
4-Propyl-5-(2-thienyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 2824789
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazol-3-one
CID 146195731
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazol-3-one
CID 146195768
4-[(5-bromo-3-fluorothiophen-2-yl)methyl]-1H-1,2,4-triazol-5-one
CID 154597446
3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[(5-bromothiophen-2-yl)methyl]-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
CID 176046341
4-prop-2-enyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 129396692
4-(2-thienylmethyl)-5-(3,3,3-trifluoropropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56713211
3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[(4-bromothiophen-2-yl)methyl]-1H-1,2,4-triazol-5-one
CID 176045872
3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[(5-bromothiophen-2-yl)methyl]-1H-1,2,4-triazol-5-one
CID 176046342
3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[(5-bromo-3-methylthiophen-2-yl)methyl]-1H-1,2,4-triazol-5-one
CID 176046350
5-[(methylamino)methyl]-4-(2-thienylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50958953

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1H-1,2,4-triazol-5-one (CID 166044471) is 4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1Cc1ccc(Br)s1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is ZUYABMVJCWJPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3OS/c1-5-10-11-8(13)12(5)4-6-2-3-7(9)14-6/h2-3H,4H2,1H3,(H,11,13).
What are the key properties of 4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1H-1,2,4-triazol-5-one?
4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 274.14 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methyl]-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 166044471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).