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

C19H21ClN4S — CID 2338798

IUPAC3-(4-tert-butylphenyl)-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1ccc(-c2nnc(SCc3ccccc3Cl)n2N)cc1
InChIInChI=1S/C19H21ClN4S/c1-19(2,3)15-10-8-13(9-11-15)17-22-23-18(24(17)21)25-12-14-6-4-5-7-16(14)20/h4-11H,12,21H2,1-3H3
InChIKeyPYZTYMCNGCXDHP-UHFFFAOYSA-N
MW372.93 g/mol
LogP4.90
Rot. Bonds4

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

3-(4-tert-butylphenyl)-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 2338798) has the molecular formula C19H21ClN4S and a molecular weight of 372.93 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID2338798
Molecular FormulaC19H21ClN4S
Molecular Weight372.93 g/mol
Exact Mass372.12
IUPAC Name3-(4-tert-butylphenyl)-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1ccc(-c2nnc(SCc3ccccc3Cl)n2N)cc1
InChIInChI=1S/C19H21ClN4S/c1-19(2,3)15-10-8-13(9-11-15)17-22-23-18(24(17)21)25-12-14-6-4-5-7-16(14)20/h4-11H,12,21H2,1-3H3
InChIKeyPYZTYMCNGCXDHP-UHFFFAOYSA-N
XLogP4.90
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.93
LogP ≤ 54.90
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-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 2338798) is 3-(4-tert-butylphenyl)-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is CC(C)(C)c1ccc(-c2nnc(SCc3ccccc3Cl)n2N)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is PYZTYMCNGCXDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4S/c1-19(2,3)15-10-8-13(9-11-15)17-22-23-18(24(17)21)25-12-14-6-4-5-7-16(14)20/h4-11H,12,21H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(4-tert-butylphenyl)-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 372.93 g/mol, XLogP of 4.90, 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-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 2338798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).