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

C19H20Cl2N4S — CID 4204212

IUPAC3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)cc1
InChIInChI=1S/C19H20Cl2N4S/c1-19(2,3)13-6-4-12(5-7-13)11-26-18-24-23-17(25(18)22)15-9-8-14(20)10-16(15)21/h4-10H,11,22H2,1-3H3
InChIKeyDHYOKSPTXFKLDP-UHFFFAOYSA-N
MW407.37 g/mol
LogP5.56
Rot. Bonds4

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

3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-1,2,4-triazol-4-amine (PubChem CID 4204212) has the molecular formula C19H20Cl2N4S and a molecular weight of 407.37 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-1,2,4-triazol-4-amine
PubChem CID4204212
Molecular FormulaC19H20Cl2N4S
Molecular Weight407.37 g/mol
Exact Mass406.08
IUPAC Name3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)cc1
InChIInChI=1S/C19H20Cl2N4S/c1-19(2,3)13-6-4-12(5-7-13)11-26-18-24-23-17(25(18)22)15-9-8-14(20)10-16(15)21/h4-10H,11,22H2,1-3H3
InChIKeyDHYOKSPTXFKLDP-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-Chlorophenyl)-3-(2-methylprop-2-enylthio)-1,2,4-triazole-4-ylamine
CID 663129
3-(4-Chloro-benzylsulfanyl)-4-ethyl-5-phenyl-4H-[1,2,4]triazole
CID 804932
5-{4''-[3-Butyl-5-(4-chloro-benzylsulfanyl)-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-yl}-1H-tetrazole
CID 9914502
5-[2-[4-[[3-butyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10006742
5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10032367
5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-pentyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10052714
6-tert-butyl-3-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 866338
3-(2-chlorophenyl)-5-(methylthio)-4H-1,2,4-triazol-4-amine
CID 734984
6-(4-chlorophenyl)-3-(2,4-dichloro-5-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 24203068
6-(2,4-dichlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 127025149
6-(4-chlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 127028245
6-(2,4-dichlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 127028246

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-1,2,4-triazol-4-amine (CID 4204212) is 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-1,2,4-triazol-4-amine is CC(C)(C)c1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-1,2,4-triazol-4-amine?
The InChIKey is DHYOKSPTXFKLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4S/c1-19(2,3)13-6-4-12(5-7-13)11-26-18-24-23-17(25(18)22)15-9-8-14(20)10-16(15)21/h4-10H,11,22H2,1-3H3.
What are the key properties of 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-1,2,4-triazol-4-amine?
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-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)methylsulfanyl]-5-(2,4-dichlorophenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 4204212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).