3-N-[(4-bromothiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine

C7H8BrN5S — CID 66277551

IUPAC3-N-[(4-bromothiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2cc(Br)cs2)n[nH]1
InChIInChI=1S/C7H8BrN5S/c8-4-1-5(14-3-4)2-10-7-11-6(9)12-13-7/h1,3H,2H2,(H4,9,10,11,12,13)
InChIKeyHWALPRDZFOWLHL-UHFFFAOYSA-N
MW274.15 g/mol
LogP1.82
Rot. Bonds3

About 3-N-[(4-bromothiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[(4-bromothiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66277551) has the molecular formula C7H8BrN5S and a molecular weight of 274.15 g/mol. Its IUPAC name is 3-N-[(4-bromothiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[(4-bromothiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID66277551
Molecular FormulaC7H8BrN5S
Molecular Weight274.15 g/mol
Exact Mass272.97
IUPAC Name3-N-[(4-bromothiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2cc(Br)cs2)n[nH]1
InChIInChI=1S/C7H8BrN5S/c8-4-1-5(14-3-4)2-10-7-11-6(9)12-13-7/h1,3H,2H2,(H4,9,10,11,12,13)
InChIKeyHWALPRDZFOWLHL-UHFFFAOYSA-N
XLogP1.82
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 66275798
N-[(4-bromothiophen-2-yl)methyl]-4,6-dimethoxypyrimidin-2-amine
CID 113292960
4-N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine
CID 80836890
3-N-[(4-bromothiophen-2-yl)methyl]quinoxaline-2,3-diamine
CID 102984548
2-N-[(4-bromothiophen-2-yl)methyl]-6-chloropyridine-2,3-diamine
CID 115474210
3-N-[2-[5-[[[5-[2-(2-methylthiophen-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]thiophen-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 138455773
4-N-[(4-bromothiophen-2-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565197
N-[(4-bromothiophen-2-yl)methyl]-5,6-diethyl-1,2,4-triazin-3-amine
CID 105362665
4-N-[(4-bromothiophen-2-yl)methyl]-2-cyclopropylpyrimidine-4,6-diamine
CID 80960032
N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80917949
N-[(4-bromothiophen-2-yl)methyl]-5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-amine
CID 115361676
N-[(4-bromothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 43694610

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-bromothiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[(4-bromothiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine (CID 66277551) is 3-N-[(4-bromothiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[(4-bromothiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[(4-bromothiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2cc(Br)cs2)n[nH]1.
What is the InChIKey of 3-N-[(4-bromothiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is HWALPRDZFOWLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN5S/c8-4-1-5(14-3-4)2-10-7-11-6(9)12-13-7/h1,3H,2H2,(H4,9,10,11,12,13).
What are the key properties of 3-N-[(4-bromothiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[(4-bromothiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 274.15 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-bromothiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66277551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).