3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C10H11BrN4OS — CID 799687

IUPAC3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(CSc2nncn2N)cc1Br
InChIInChI=1S/C10H11BrN4OS/c1-16-9-3-2-7(4-8(9)11)5-17-10-14-13-6-15(10)12/h2-4,6H,5,12H2,1H3
InChIKeyWMHNCAROCVAOQA-UHFFFAOYSA-N
MW315.20 g/mol
LogP2.06
Rot. Bonds4

About 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 799687) has the molecular formula C10H11BrN4OS and a molecular weight of 315.20 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID799687
Molecular FormulaC10H11BrN4OS
Molecular Weight315.20 g/mol
Exact Mass313.98
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(CSc2nncn2N)cc1Br
InChIInChI=1S/C10H11BrN4OS/c1-16-9-3-2-7(4-8(9)11)5-17-10-14-13-6-15(10)12/h2-4,6H,5,12H2,1H3
InChIKeyWMHNCAROCVAOQA-UHFFFAOYSA-N
XLogP2.06
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 799687) is 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is COc1ccc(CSc2nncn2N)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is WMHNCAROCVAOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4OS/c1-16-9-3-2-7(4-8(9)11)5-17-10-14-13-6-15(10)12/h2-4,6H,5,12H2,1H3.
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 315.20 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 799687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).