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

C18H14ClN5OS — CID 84601156

IUPAC3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2coc(-c3ccccc3)n2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN5OS/c19-14-8-6-12(7-9-14)16-22-23-18(24(16)20)26-11-15-10-25-17(21-15)13-4-2-1-3-5-13/h1-10H,11,20H2
InChIKeyIGKRXMNTIFNSRM-UHFFFAOYSA-N
MW383.86 g/mol
LogP4.26
Rot. Bonds5

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

3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 84601156) has the molecular formula C18H14ClN5OS and a molecular weight of 383.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID84601156
Molecular FormulaC18H14ClN5OS
Molecular Weight383.86 g/mol
Exact Mass383.06
IUPAC Name3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2coc(-c3ccccc3)n2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN5OS/c19-14-8-6-12(7-9-14)16-22-23-18(24(16)20)26-11-15-10-25-17(21-15)13-4-2-1-3-5-13/h1-10H,11,20H2
InChIKeyIGKRXMNTIFNSRM-UHFFFAOYSA-N
XLogP4.26
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 84601156) is 3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(SCc2coc(-c3ccccc3)n2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is IGKRXMNTIFNSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5OS/c19-14-8-6-12(7-9-14)16-22-23-18(24(16)20)26-11-15-10-25-17(21-15)13-4-2-1-3-5-13/h1-10H,11,20H2.
What are the key properties of 3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 383.86 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 84601156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).