1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine

C12H15BrN4S — CID 113431740

IUPAC1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Sc2ncnn2C)c(Br)c1
InChIInChI=1S/C12H15BrN4S/c1-8(14-2)9-4-5-11(10(13)6-9)18-12-15-7-16-17(12)3/h4-8,14H,1-3H3
InChIKeyBZXDBFLBCOKZSS-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.01
Rot. Bonds4

About 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine

1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine (PubChem CID 113431740) has the molecular formula C12H15BrN4S and a molecular weight of 327.25 g/mol. Its IUPAC name is 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
PubChem CID113431740
Molecular FormulaC12H15BrN4S
Molecular Weight327.25 g/mol
Exact Mass326.02
IUPAC Name1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Sc2ncnn2C)c(Br)c1
InChIInChI=1S/C12H15BrN4S/c1-8(14-2)9-4-5-11(10(13)6-9)18-12-15-7-16-17(12)3/h4-8,14H,1-3H3
InChIKeyBZXDBFLBCOKZSS-UHFFFAOYSA-N
XLogP3.01
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine (CID 113431740) is 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine is CNC(C)c1ccc(Sc2ncnn2C)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine?
The InChIKey is BZXDBFLBCOKZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4S/c1-8(14-2)9-4-5-11(10(13)6-9)18-12-15-7-16-17(12)3/h4-8,14H,1-3H3.
What are the key properties of 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine?
1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine has a molecular weight of 327.25 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine is sourced from PubChem (CID 113431740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).