4-cyclopropyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine

C16H18N6OS — CID 71975170

IUPAC4-cyclopropyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine
SMILESCc1ccccc1Cc1nc(CSc2nnc(N)n2C2CC2)no1
InChIInChI=1S/C16H18N6OS/c1-10-4-2-3-5-11(10)8-14-18-13(21-23-14)9-24-16-20-19-15(17)22(16)12-6-7-12/h2-5,12H,6-9H2,1H3,(H2,17,19)
InChIKeyMXRAYLNXAZTLNW-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.77
Rot. Bonds6

About 4-cyclopropyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine

4-cyclopropyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 71975170) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is 4-cyclopropyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-cyclopropyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine
PubChem CID71975170
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name4-cyclopropyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine
SMILESCc1ccccc1Cc1nc(CSc2nnc(N)n2C2CC2)no1
InChIInChI=1S/C16H18N6OS/c1-10-4-2-3-5-11(10)8-14-18-13(21-23-14)9-24-16-20-19-15(17)22(16)12-6-7-12/h2-5,12H,6-9H2,1H3,(H2,17,19)
InChIKeyMXRAYLNXAZTLNW-UHFFFAOYSA-N
XLogP2.77
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-cyclopropyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine (CID 71975170) is 4-cyclopropyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-cyclopropyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-cyclopropyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine is Cc1ccccc1Cc1nc(CSc2nnc(N)n2C2CC2)no1.
What is the InChIKey of 4-cyclopropyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine?
The InChIKey is MXRAYLNXAZTLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-10-4-2-3-5-11(10)8-14-18-13(21-23-14)9-24-16-20-19-15(17)22(16)12-6-7-12/h2-5,12H,6-9H2,1H3,(H2,17,19).
What are the key properties of 4-cyclopropyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine?
4-cyclopropyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 342.43 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 71975170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).