N-[(3-bromothiophen-2-yl)methyl]-4-methyl-1,2,4-triazol-3-amine

C8H9BrN4S — CID 86801647

IUPACN-[(3-bromothiophen-2-yl)methyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1cnnc1NCc1sccc1Br
InChIInChI=1S/C8H9BrN4S/c1-13-5-11-12-8(13)10-4-7-6(9)2-3-14-7/h2-3,5H,4H2,1H3,(H,10,12)
InChIKeySDEQCKVCPQGFHD-UHFFFAOYSA-N
MW273.16 g/mol
LogP2.25
Rot. Bonds3

About N-[(3-bromothiophen-2-yl)methyl]-4-methyl-1,2,4-triazol-3-amine

N-[(3-bromothiophen-2-yl)methyl]-4-methyl-1,2,4-triazol-3-amine (PubChem CID 86801647) has the molecular formula C8H9BrN4S and a molecular weight of 273.16 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-4-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-4-methyl-1,2,4-triazol-3-amine
PubChem CID86801647
Molecular FormulaC8H9BrN4S
Molecular Weight273.16 g/mol
Exact Mass271.97
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1cnnc1NCc1sccc1Br
InChIInChI=1S/C8H9BrN4S/c1-13-5-11-12-8(13)10-4-7-6(9)2-3-14-7/h2-3,5H,4H2,1H3,(H,10,12)
InChIKeySDEQCKVCPQGFHD-UHFFFAOYSA-N
XLogP2.25
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-bromothiophen-2-yl)methyl]-1,4-dimethylimidazol-2-amine
CID 106577745
N-[(3-bromothiophen-2-yl)methyl]-1-phenyltetrazol-5-amine
CID 78983843
5-[(3-bromothiophen-2-yl)methylamino]-1-methylpyridin-2-one
CID 115380202
N-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 104739552
N-[(3-bromothiophen-2-yl)methyl]-1-cyclopropyl-4-methylimidazol-2-amine
CID 106577750
3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide
CID 61073302
4-N-[(3-bromothiophen-2-yl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80851890
N-[(3-bromothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 78989804
N-[(3-bromothiophen-2-yl)methyl]-2,6-dichloro-4-methylpyridin-3-amine
CID 114051280
N-[(3-bromothiophen-2-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline
CID 115380162
N-[(3-bromothiophen-2-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine
CID 115379859
N-[(4-ethoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-amine
CID 126806210

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-4-methyl-1,2,4-triazol-3-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-4-methyl-1,2,4-triazol-3-amine (CID 86801647) is N-[(3-bromothiophen-2-yl)methyl]-4-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-4-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-4-methyl-1,2,4-triazol-3-amine is Cn1cnnc1NCc1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-4-methyl-1,2,4-triazol-3-amine?
The InChIKey is SDEQCKVCPQGFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN4S/c1-13-5-11-12-8(13)10-4-7-6(9)2-3-14-7/h2-3,5H,4H2,1H3,(H,10,12).
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-4-methyl-1,2,4-triazol-3-amine?
N-[(3-bromothiophen-2-yl)methyl]-4-methyl-1,2,4-triazol-3-amine has a molecular weight of 273.16 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-4-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 86801647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).