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

C18H14ClN5OS — CID 78835033

IUPAC3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cc(-c3ccc(Cl)cc3)no2)nnc1-c1ccccc1
InChIInChI=1S/C18H14ClN5OS/c19-14-8-6-12(7-9-14)16-10-15(25-23-16)11-26-18-22-21-17(24(18)20)13-4-2-1-3-5-13/h1-10H,11,20H2
InChIKeyJDIBYEANTSHNGH-UHFFFAOYSA-N
MW383.86 g/mol
LogP4.26
Rot. Bonds5

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

3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine (PubChem CID 78835033) has the molecular formula C18H14ClN5OS and a molecular weight of 383.86 g/mol. Its IUPAC name is 3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
PubChem CID78835033
Molecular FormulaC18H14ClN5OS
Molecular Weight383.86 g/mol
Exact Mass383.06
IUPAC Name3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cc(-c3ccc(Cl)cc3)no2)nnc1-c1ccccc1
InChIInChI=1S/C18H14ClN5OS/c19-14-8-6-12(7-9-14)16-10-15(25-23-16)11-26-18-22-21-17(24(18)20)13-4-2-1-3-5-13/h1-10H,11,20H2
InChIKeyJDIBYEANTSHNGH-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

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

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Related Compounds

3-phenyl-5-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 37056227
3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601156
3-[3-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(4-chlorophenyl)-1,2,4-triazol-4-amine
CID 139224322
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 8522837
3-(2-bromophenyl)-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 34779267
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
CID 8523070
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7170309
3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 9408356
3-(2-bromophenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 16560426
5-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-methoxyphenyl)-1,2-oxazole
CID 16580363
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763602
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 124554451

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine (CID 78835033) is 3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine is Nn1c(SCc2cc(-c3ccc(Cl)cc3)no2)nnc1-c1ccccc1.
What is the InChIKey of 3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The InChIKey is JDIBYEANTSHNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5OS/c19-14-8-6-12(7-9-14)16-10-15(25-23-16)11-26-18-22-21-17(24(18)20)13-4-2-1-3-5-13/h1-10H,11,20H2.
What are the key properties of 3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-phenyl-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-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 78835033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).