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

C11H13BrN4S — CID 114063153

IUPAC1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Sc2ncnn2C)c(Br)c1
InChIInChI=1S/C11H13BrN4S/c1-13-6-8-3-4-10(9(12)5-8)17-11-14-7-15-16(11)2/h3-5,7,13H,6H2,1-2H3
InChIKeyMTOYROZDCYYCAG-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.45
Rot. Bonds4

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

1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine (PubChem CID 114063153) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
PubChem CID114063153
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC Name1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Sc2ncnn2C)c(Br)c1
InChIInChI=1S/C11H13BrN4S/c1-13-6-8-3-4-10(9(12)5-8)17-11-14-7-15-16(11)2/h3-5,7,13H,6H2,1-2H3
InChIKeyMTOYROZDCYYCAG-UHFFFAOYSA-N
XLogP2.45
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
CID 113431740
1-[2-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 114061124
N-methyl-1-[6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]methanamine
CID 104604312
1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 104603360
(1S)-1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 113431748
1-[2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 113431904
[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanol
CID 104604417
1-(3-bromo-4-propan-2-ylsulfanylphenyl)-N-methylmethanamine
CID 84713900
N-[1-[5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 104603323
[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)phenyl]methanol
CID 104604430
4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 114905050
N-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 104603352

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine (CID 114063153) is 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine is CNCc1ccc(Sc2ncnn2C)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
The InChIKey is MTOYROZDCYYCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S/c1-13-6-8-3-4-10(9(12)5-8)17-11-14-7-15-16(11)2/h3-5,7,13H,6H2,1-2H3.
What are the key properties of 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine has a molecular weight of 313.22 g/mol, XLogP of 2.45, 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-methylmethanamine is sourced from PubChem (CID 114063153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).