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

C19H20Cl2N4S — CID 3507861

IUPAC3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2N)cc1
InChIInChI=1S/C19H20Cl2N4S/c1-19(2,3)14-7-4-12(5-8-14)17-23-24-18(25(17)22)26-11-13-6-9-15(20)10-16(13)21/h4-10H,11,22H2,1-3H3
InChIKeyPQXAKNGIMACTEC-UHFFFAOYSA-N
MW407.37 g/mol
LogP5.56
Rot. Bonds4

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

3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 3507861) has the molecular formula C19H20Cl2N4S and a molecular weight of 407.37 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID3507861
Molecular FormulaC19H20Cl2N4S
Molecular Weight407.37 g/mol
Exact Mass406.08
IUPAC Name3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2N)cc1
InChIInChI=1S/C19H20Cl2N4S/c1-19(2,3)14-7-4-12(5-8-14)17-23-24-18(25(17)22)26-11-13-6-9-15(20)10-16(13)21/h4-10H,11,22H2,1-3H3
InChIKeyPQXAKNGIMACTEC-UHFFFAOYSA-N
XLogP5.56
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.37
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 3507861) is 3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is CC(C)(C)c1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2N)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is PQXAKNGIMACTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4S/c1-19(2,3)14-7-4-12(5-8-14)17-23-24-18(25(17)22)26-11-13-6-9-15(20)10-16(13)21/h4-10H,11,22H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 407.37 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 3507861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).