5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine

C12H14BrClN4S — CID 115608868

IUPAC5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCc1ccc(Br)cc1Cl
InChIInChI=1S/C12H14BrClN4S/c1-7(2)18-11(15)16-17-12(18)19-6-8-3-4-9(13)5-10(8)14/h3-5,7H,6H2,1-2H3,(H2,15,16)
InChIKeyDIISLKOJNZUJTF-UHFFFAOYSA-N
MW361.70 g/mol
LogP4.15
Rot. Bonds4

About 5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine

5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine (PubChem CID 115608868) has the molecular formula C12H14BrClN4S and a molecular weight of 361.70 g/mol. Its IUPAC name is 5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
PubChem CID115608868
Molecular FormulaC12H14BrClN4S
Molecular Weight361.70 g/mol
Exact Mass359.98
IUPAC Name5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCc1ccc(Br)cc1Cl
InChIInChI=1S/C12H14BrClN4S/c1-7(2)18-11(15)16-17-12(18)19-6-8-3-4-9(13)5-10(8)14/h3-5,7H,6H2,1-2H3,(H2,15,16)
InChIKeyDIISLKOJNZUJTF-UHFFFAOYSA-N
XLogP4.15
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.70
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine (CID 115608868) is 5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine is CC(C)n1c(N)nnc1SCc1ccc(Br)cc1Cl.
What is the InChIKey of 5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The InChIKey is DIISLKOJNZUJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN4S/c1-7(2)18-11(15)16-17-12(18)19-6-8-3-4-9(13)5-10(8)14/h3-5,7H,6H2,1-2H3,(H2,15,16).
What are the key properties of 5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine has a molecular weight of 361.70 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 115608868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).