3-(4-bromoanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one

C14H11BrN4OS — CID 136779043

IUPAC3-(4-bromoanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2ccc(Br)cc2)nnc1Cc1cccs1
InChIInChI=1S/C14H11BrN4OS/c15-9-3-5-10(6-4-9)16-14-17-13(20)12(18-19-14)8-11-2-1-7-21-11/h1-7H,8H2,(H2,16,17,19,20)
InChIKeyIBOQSARCVPYUEX-UHFFFAOYSA-N
MW363.24 g/mol
LogP3.32
Rot. Bonds4

About 3-(4-bromoanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one

3-(4-bromoanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one (PubChem CID 136779043) has the molecular formula C14H11BrN4OS and a molecular weight of 363.24 g/mol. Its IUPAC name is 3-(4-bromoanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4-bromoanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
PubChem CID136779043
Molecular FormulaC14H11BrN4OS
Molecular Weight363.24 g/mol
Exact Mass361.98
IUPAC Name3-(4-bromoanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2ccc(Br)cc2)nnc1Cc1cccs1
InChIInChI=1S/C14H11BrN4OS/c15-9-3-5-10(6-4-9)16-14-17-13(20)12(18-19-14)8-11-2-1-7-21-11/h1-7H,8H2,(H2,16,17,19,20)
InChIKeyIBOQSARCVPYUEX-UHFFFAOYSA-N
XLogP3.32
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-ethylanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136778682
3-(3-propoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136778645
3-(2,5-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136778675
butyl 3-[[5-oxo-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-3-yl]amino]benzoate
CID 136779131
3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one
CID 135594235
3-(3-morpholin-4-ylpropylamino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136779677
3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136780214
N-[4-[(5-oxo-6-thiophen-2-yl-4H-1,2,4-triazin-3-yl)amino]phenyl]acetamide
CID 136778844
3-(3,4-difluoroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136779265
3-(4-fluoroanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561034
6-[(4-fluorophenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one
CID 135561158
6-[(4-fluorophenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one
CID 136683660

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromoanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(4-bromoanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one (CID 136779043) is 3-(4-bromoanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(4-bromoanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4-bromoanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one is O=c1[nH]c(Nc2ccc(Br)cc2)nnc1Cc1cccs1.
What is the InChIKey of 3-(4-bromoanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
The InChIKey is IBOQSARCVPYUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4OS/c15-9-3-5-10(6-4-9)16-14-17-13(20)12(18-19-14)8-11-2-1-7-21-11/h1-7H,8H2,(H2,16,17,19,20).
What are the key properties of 3-(4-bromoanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one?
3-(4-bromoanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one has a molecular weight of 363.24 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromoanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136779043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).