N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine

C16H17BrN4S — CID 75468988

IUPACN-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine
SMILESCc1nc(C(NCc2cc(C)c(Br)s2)c2ccccc2)n[nH]1
InChIInChI=1S/C16H17BrN4S/c1-10-8-13(22-15(10)17)9-18-14(12-6-4-3-5-7-12)16-19-11(2)20-21-16/h3-8,14,18H,9H2,1-2H3,(H,19,20,21)
InChIKeyYIJUVBANWGVNBJ-UHFFFAOYSA-N
MW377.31 g/mol
LogP4.12
Rot. Bonds5

About N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine

N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine (PubChem CID 75468988) has the molecular formula C16H17BrN4S and a molecular weight of 377.31 g/mol. Its IUPAC name is N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine.

Molecular Properties

Compound NameN-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine
PubChem CID75468988
Molecular FormulaC16H17BrN4S
Molecular Weight377.31 g/mol
Exact Mass376.04
IUPAC NameN-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine
SMILESCc1nc(C(NCc2cc(C)c(Br)s2)c2ccccc2)n[nH]1
InChIInChI=1S/C16H17BrN4S/c1-10-8-13(22-15(10)17)9-18-14(12-6-4-3-5-7-12)16-19-11(2)20-21-16/h3-8,14,18H,9H2,1-2H3,(H,19,20,21)
InChIKeyYIJUVBANWGVNBJ-UHFFFAOYSA-N
XLogP4.12
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine?
The IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine (CID 75468988) is N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine.
What is the SMILES notation for N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine?
The canonical SMILES for N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine is Cc1nc(C(NCc2cc(C)c(Br)s2)c2ccccc2)n[nH]1.
What is the InChIKey of N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine?
The InChIKey is YIJUVBANWGVNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4S/c1-10-8-13(22-15(10)17)9-18-14(12-6-4-3-5-7-12)16-19-11(2)20-21-16/h3-8,14,18H,9H2,1-2H3,(H,19,20,21).
What are the key properties of N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine?
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine has a molecular weight of 377.31 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)-1-phenylmethanamine is sourced from PubChem (CID 75468988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).