1-(4-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine

C8H9BrN4S — CID 60979036

IUPAC1-(4-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
SMILESBrc1csc(CNCc2ncn[nH]2)c1
InChIInChI=1S/C8H9BrN4S/c9-6-1-7(14-4-6)2-10-3-8-11-5-12-13-8/h1,4-5,10H,2-3H2,(H,11,12,13)
InChIKeyDJYGCOKLERHJEC-UHFFFAOYSA-N
MW273.16 g/mol
LogP1.92
Rot. Bonds4

About 1-(4-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine

1-(4-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine (PubChem CID 60979036) has the molecular formula C8H9BrN4S and a molecular weight of 273.16 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
PubChem CID60979036
Molecular FormulaC8H9BrN4S
Molecular Weight273.16 g/mol
Exact Mass271.97
IUPAC Name1-(4-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
SMILESBrc1csc(CNCc2ncn[nH]2)c1
InChIInChI=1S/C8H9BrN4S/c9-6-1-7(14-4-6)2-10-3-8-11-5-12-13-8/h1,4-5,10H,2-3H2,(H,11,12,13)
InChIKeyDJYGCOKLERHJEC-UHFFFAOYSA-N
XLogP1.92
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(4-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine (CID 60979036) is 1-(4-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine is Brc1csc(CNCc2ncn[nH]2)c1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The InChIKey is DJYGCOKLERHJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN4S/c9-6-1-7(14-4-6)2-10-3-8-11-5-12-13-8/h1,4-5,10H,2-3H2,(H,11,12,13).
What are the key properties of 1-(4-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
1-(4-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine has a molecular weight of 273.16 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine is sourced from PubChem (CID 60979036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).