3-butylsulfanyl-5,6-bis(4-chlorophenyl)-1,2,4-triazine

C19H17Cl2N3S — CID 46906108

IUPAC3-butylsulfanyl-5,6-bis(4-chlorophenyl)-1,2,4-triazine
SMILESCCCCSc1nnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H17Cl2N3S/c1-2-3-12-25-19-22-17(13-4-8-15(20)9-5-13)18(23-24-19)14-6-10-16(21)11-7-14/h4-11H,2-3,12H2,1H3
InChIKeyCIVIDAUSDAEGNI-UHFFFAOYSA-N
MW390.34 g/mol
LogP6.40
Rot. Bonds6

About 3-butylsulfanyl-5,6-bis(4-chlorophenyl)-1,2,4-triazine

3-butylsulfanyl-5,6-bis(4-chlorophenyl)-1,2,4-triazine (PubChem CID 46906108) has the molecular formula C19H17Cl2N3S and a molecular weight of 390.34 g/mol. Its IUPAC name is 3-butylsulfanyl-5,6-bis(4-chlorophenyl)-1,2,4-triazine.

Molecular Properties

Compound Name3-butylsulfanyl-5,6-bis(4-chlorophenyl)-1,2,4-triazine
PubChem CID46906108
Molecular FormulaC19H17Cl2N3S
Molecular Weight390.34 g/mol
Exact Mass389.05
IUPAC Name3-butylsulfanyl-5,6-bis(4-chlorophenyl)-1,2,4-triazine
SMILESCCCCSc1nnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H17Cl2N3S/c1-2-3-12-25-19-22-17(13-4-8-15(20)9-5-13)18(23-24-19)14-6-10-16(21)11-7-14/h4-11H,2-3,12H2,1H3
InChIKeyCIVIDAUSDAEGNI-UHFFFAOYSA-N
XLogP6.40
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.34
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-5,6-bis(4-chlorophenyl)-1,2,4-triazine?
The IUPAC name of 3-butylsulfanyl-5,6-bis(4-chlorophenyl)-1,2,4-triazine (CID 46906108) is 3-butylsulfanyl-5,6-bis(4-chlorophenyl)-1,2,4-triazine.
What is the SMILES notation for 3-butylsulfanyl-5,6-bis(4-chlorophenyl)-1,2,4-triazine?
The canonical SMILES for 3-butylsulfanyl-5,6-bis(4-chlorophenyl)-1,2,4-triazine is CCCCSc1nnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-butylsulfanyl-5,6-bis(4-chlorophenyl)-1,2,4-triazine?
The InChIKey is CIVIDAUSDAEGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3S/c1-2-3-12-25-19-22-17(13-4-8-15(20)9-5-13)18(23-24-19)14-6-10-16(21)11-7-14/h4-11H,2-3,12H2,1H3.
What are the key properties of 3-butylsulfanyl-5,6-bis(4-chlorophenyl)-1,2,4-triazine?
3-butylsulfanyl-5,6-bis(4-chlorophenyl)-1,2,4-triazine has a molecular weight of 390.34 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-5,6-bis(4-chlorophenyl)-1,2,4-triazine is sourced from PubChem (CID 46906108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).