1-(2-methyl-2-phenyl-1-phenylsulfanylpropyl)-1,2,4-triazole

C18H19N3S — CID 19767958

IUPAC1-(2-methyl-2-phenyl-1-phenylsulfanylpropyl)-1,2,4-triazole
SMILESCC(C)(c1ccccc1)C(Sc1ccccc1)n1cncn1
InChIInChI=1S/C18H19N3S/c1-18(2,15-9-5-3-6-10-15)17(21-14-19-13-20-21)22-16-11-7-4-8-12-16/h3-14,17H,1-2H3
InChIKeyIASIDUJRTUSDNS-UHFFFAOYSA-N
MW309.44 g/mol
LogP4.55
Rot. Bonds5

About 1-(2-methyl-2-phenyl-1-phenylsulfanylpropyl)-1,2,4-triazole

1-(2-methyl-2-phenyl-1-phenylsulfanylpropyl)-1,2,4-triazole (PubChem CID 19767958) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-(2-methyl-2-phenyl-1-phenylsulfanylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-methyl-2-phenyl-1-phenylsulfanylpropyl)-1,2,4-triazole
PubChem CID19767958
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name1-(2-methyl-2-phenyl-1-phenylsulfanylpropyl)-1,2,4-triazole
SMILESCC(C)(c1ccccc1)C(Sc1ccccc1)n1cncn1
InChIInChI=1S/C18H19N3S/c1-18(2,15-9-5-3-6-10-15)17(21-14-19-13-20-21)22-16-11-7-4-8-12-16/h3-14,17H,1-2H3
InChIKeyIASIDUJRTUSDNS-UHFFFAOYSA-N
XLogP4.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-phenyl-1-phenylsulfanylpropyl)-1,2,4-triazole?
The IUPAC name of 1-(2-methyl-2-phenyl-1-phenylsulfanylpropyl)-1,2,4-triazole (CID 19767958) is 1-(2-methyl-2-phenyl-1-phenylsulfanylpropyl)-1,2,4-triazole.
What is the SMILES notation for 1-(2-methyl-2-phenyl-1-phenylsulfanylpropyl)-1,2,4-triazole?
The canonical SMILES for 1-(2-methyl-2-phenyl-1-phenylsulfanylpropyl)-1,2,4-triazole is CC(C)(c1ccccc1)C(Sc1ccccc1)n1cncn1.
What is the InChIKey of 1-(2-methyl-2-phenyl-1-phenylsulfanylpropyl)-1,2,4-triazole?
The InChIKey is IASIDUJRTUSDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-18(2,15-9-5-3-6-10-15)17(21-14-19-13-20-21)22-16-11-7-4-8-12-16/h3-14,17H,1-2H3.
What are the key properties of 1-(2-methyl-2-phenyl-1-phenylsulfanylpropyl)-1,2,4-triazole?
1-(2-methyl-2-phenyl-1-phenylsulfanylpropyl)-1,2,4-triazole has a molecular weight of 309.44 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-phenyl-1-phenylsulfanylpropyl)-1,2,4-triazole is sourced from PubChem (CID 19767958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).