3,5-bis[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C16H12Cl4N4S2 — CID 4024527

IUPAC3,5-bis[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc(Cl)cc2Cl)nnc1SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl4N4S2/c17-11-3-1-9(13(19)5-11)7-25-15-22-23-16(24(15)21)26-8-10-2-4-12(18)6-14(10)20/h1-6H,7-8,21H2
InChIKeyXSKBBTWRTPDECC-UHFFFAOYSA-N
MW466.25 g/mol
LogP6.19
Rot. Bonds6

About 3,5-bis[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

3,5-bis[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 4024527) has the molecular formula C16H12Cl4N4S2 and a molecular weight of 466.25 g/mol. Its IUPAC name is 3,5-bis[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3,5-bis[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID4024527
Molecular FormulaC16H12Cl4N4S2
Molecular Weight466.25 g/mol
Exact Mass463.93
IUPAC Name3,5-bis[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc(Cl)cc2Cl)nnc1SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl4N4S2/c17-11-3-1-9(13(19)5-11)7-25-15-22-23-16(24(15)21)26-8-10-2-4-12(18)6-14(10)20/h1-6H,7-8,21H2
InChIKeyXSKBBTWRTPDECC-UHFFFAOYSA-N
XLogP6.19
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.25
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3,5-bis[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 4024527) is 3,5-bis[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3,5-bis[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3,5-bis[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(SCc2ccc(Cl)cc2Cl)nnc1SCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3,5-bis[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is XSKBBTWRTPDECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl4N4S2/c17-11-3-1-9(13(19)5-11)7-25-15-22-23-16(24(15)21)26-8-10-2-4-12(18)6-14(10)20/h1-6H,7-8,21H2.
What are the key properties of 3,5-bis[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3,5-bis[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 466.25 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 4024527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).