3-(4-methylphenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine

C19H17N5S2 — CID 2388345

IUPAC3-(4-methylphenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nnc(SCc3csc(-c4ccccc4)n3)n2N)cc1
InChIInChI=1S/C19H17N5S2/c1-13-7-9-14(10-8-13)17-22-23-19(24(17)20)26-12-16-11-25-18(21-16)15-5-3-2-4-6-15/h2-11H,12,20H2,1H3
InChIKeyULYOFAWTMKXSAN-UHFFFAOYSA-N
MW379.51 g/mol
LogP4.38
Rot. Bonds5

About 3-(4-methylphenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine

3-(4-methylphenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 2388345) has the molecular formula C19H17N5S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID2388345
Molecular FormulaC19H17N5S2
Molecular Weight379.51 g/mol
Exact Mass379.09
IUPAC Name3-(4-methylphenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nnc(SCc3csc(-c4ccccc4)n3)n2N)cc1
InChIInChI=1S/C19H17N5S2/c1-13-7-9-14(10-8-13)17-22-23-19(24(17)20)26-12-16-11-25-18(21-16)15-5-3-2-4-6-15/h2-11H,12,20H2,1H3
InChIKeyULYOFAWTMKXSAN-UHFFFAOYSA-N
XLogP4.38
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-methylphenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 2388345) is 3-(4-methylphenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-methylphenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-methylphenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine is Cc1ccc(-c2nnc(SCc3csc(-c4ccccc4)n3)n2N)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is ULYOFAWTMKXSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5S2/c1-13-7-9-14(10-8-13)17-22-23-19(24(17)20)26-12-16-11-25-18(21-16)15-5-3-2-4-6-15/h2-11H,12,20H2,1H3.
What are the key properties of 3-(4-methylphenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(4-methylphenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 379.51 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 2388345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).