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

C11H13BrN4S — CID 114061124

IUPAC1-[2-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Sc2ncnn2C)cc1Br
InChIInChI=1S/C11H13BrN4S/c1-13-6-8-3-4-9(5-10(8)12)17-11-14-7-15-16(11)2/h3-5,7,13H,6H2,1-2H3
InChIKeyPQKVEVRKQNXXAU-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.45
Rot. Bonds4

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

1-[2-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine (PubChem CID 114061124) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is 1-[2-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
PubChem CID114061124
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC Name1-[2-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Sc2ncnn2C)cc1Br
InChIInChI=1S/C11H13BrN4S/c1-13-6-8-3-4-9(5-10(8)12)17-11-14-7-15-16(11)2/h3-5,7,13H,6H2,1-2H3
InChIKeyPQKVEVRKQNXXAU-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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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine (CID 114061124) is 1-[2-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine is CNCc1ccc(Sc2ncnn2C)cc1Br.
What is the InChIKey of 1-[2-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
The InChIKey is PQKVEVRKQNXXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S/c1-13-6-8-3-4-9(5-10(8)12)17-11-14-7-15-16(11)2/h3-5,7,13H,6H2,1-2H3.
What are the key properties of 1-[2-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
1-[2-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-[2-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 114061124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).