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

C14H15N5OS — CID 2563544

IUPAC3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
SMILESCc1noc(C)c1CSc1nnc(-c2ccccc2)n1N
InChIInChI=1S/C14H15N5OS/c1-9-12(10(2)20-18-9)8-21-14-17-16-13(19(14)15)11-6-4-3-5-7-11/h3-7H,8,15H2,1-2H3
InChIKeyRCRUANIDDPUJEV-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.56
Rot. Bonds4

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

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine (PubChem CID 2563544) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
PubChem CID2563544
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
SMILESCc1noc(C)c1CSc1nnc(-c2ccccc2)n1N
InChIInChI=1S/C14H15N5OS/c1-9-12(10(2)20-18-9)8-21-14-17-16-13(19(14)15)11-6-4-3-5-7-11/h3-7H,8,15H2,1-2H3
InChIKeyRCRUANIDDPUJEV-UHFFFAOYSA-N
XLogP2.56
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine (CID 2563544) is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine is Cc1noc(C)c1CSc1nnc(-c2ccccc2)n1N.
What is the InChIKey of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The InChIKey is RCRUANIDDPUJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c1-9-12(10(2)20-18-9)8-21-14-17-16-13(19(14)15)11-6-4-3-5-7-11/h3-7H,8,15H2,1-2H3.
What are the key properties of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine has a molecular weight of 301.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 2563544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).