6-(2-amino-5-bromophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one

C14H17BrN4OS — CID 135544648

IUPAC6-(2-amino-5-bromophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCCCCSc1nnc(-c2cc(Br)ccc2N)c(=O)[nH]1
InChIInChI=1S/C14H17BrN4OS/c1-2-3-4-7-21-14-17-13(20)12(18-19-14)10-8-9(15)5-6-11(10)16/h5-6,8H,2-4,7,16H2,1H3,(H,17,19,20)
InChIKeyFJJKQLFAHYKCNS-UHFFFAOYSA-N
MW369.29 g/mol
LogP3.46
Rot. Bonds6

About 6-(2-amino-5-bromophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one

6-(2-amino-5-bromophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135544648) has the molecular formula C14H17BrN4OS and a molecular weight of 369.29 g/mol. Its IUPAC name is 6-(2-amino-5-bromophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(2-amino-5-bromophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135544648
Molecular FormulaC14H17BrN4OS
Molecular Weight369.29 g/mol
Exact Mass368.03
IUPAC Name6-(2-amino-5-bromophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCCCCSc1nnc(-c2cc(Br)ccc2N)c(=O)[nH]1
InChIInChI=1S/C14H17BrN4OS/c1-2-3-4-7-21-14-17-13(20)12(18-19-14)10-8-9(15)5-6-11(10)16/h5-6,8H,2-4,7,16H2,1H3,(H,17,19,20)
InChIKeyFJJKQLFAHYKCNS-UHFFFAOYSA-N
XLogP3.46
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-5-bromophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(2-amino-5-bromophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one (CID 135544648) is 6-(2-amino-5-bromophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(2-amino-5-bromophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(2-amino-5-bromophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one is CCCCCSc1nnc(-c2cc(Br)ccc2N)c(=O)[nH]1.
What is the InChIKey of 6-(2-amino-5-bromophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is FJJKQLFAHYKCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4OS/c1-2-3-4-7-21-14-17-13(20)12(18-19-14)10-8-9(15)5-6-11(10)16/h5-6,8H,2-4,7,16H2,1H3,(H,17,19,20).
What are the key properties of 6-(2-amino-5-bromophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one?
6-(2-amino-5-bromophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 369.29 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-5-bromophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135544648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).