N-[[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine

C15H21BrN4S — CID 63814905

IUPACN-[[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCc1nnc(Sc2cc(Br)ccc2CNCC(C)C)n1C
InChIInChI=1S/C15H21BrN4S/c1-10(2)8-17-9-12-5-6-13(16)7-14(12)21-15-19-18-11(3)20(15)4/h5-7,10,17H,8-9H2,1-4H3
InChIKeyZBXRRGSNZHWRJA-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.78
Rot. Bonds6

About N-[[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine

N-[[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63814905) has the molecular formula C15H21BrN4S and a molecular weight of 369.33 g/mol. Its IUPAC name is N-[[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
PubChem CID63814905
Molecular FormulaC15H21BrN4S
Molecular Weight369.33 g/mol
Exact Mass368.07
IUPAC NameN-[[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCc1nnc(Sc2cc(Br)ccc2CNCC(C)C)n1C
InChIInChI=1S/C15H21BrN4S/c1-10(2)8-17-9-12-5-6-13(16)7-14(12)21-15-19-18-11(3)20(15)4/h5-7,10,17H,8-9H2,1-4H3
InChIKeyZBXRRGSNZHWRJA-UHFFFAOYSA-N
XLogP3.78
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine with MolForge

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Related Compounds

3-[5-bromo-2-[(2-methylpropylamino)methyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 63807764
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
CID 82969629
N-[[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 63809896
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 82969401
4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 114905121
N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]ethanamine
CID 63814904
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 60626175
3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 115598151
N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]propan-2-amine
CID 63812975
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpropan-1-amine
CID 63516151
N-[(4-bromo-2-thiomorpholin-4-ylphenyl)methyl]-2-methylpropan-1-amine
CID 63058751
N-[[4-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 63807555

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine (CID 63814905) is N-[[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine is Cc1nnc(Sc2cc(Br)ccc2CNCC(C)C)n1C.
What is the InChIKey of N-[[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is ZBXRRGSNZHWRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4S/c1-10(2)8-17-9-12-5-6-13(16)7-14(12)21-15-19-18-11(3)20(15)4/h5-7,10,17H,8-9H2,1-4H3.
What are the key properties of N-[[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
N-[[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 369.33 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63814905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).