4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole

C18H19N3S2 — CID 71521460

IUPAC4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCC(C)Sc1nnc(CSc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C18H19N3S2/c1-14(2)23-18-20-19-17(13-22-16-11-7-4-8-12-16)21(18)15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3
InChIKeyNSVFALADEZSAPI-UHFFFAOYSA-N
MW341.51 g/mol
LogP5.06
Rot. Bonds6

About 4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole

4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole (PubChem CID 71521460) has the molecular formula C18H19N3S2 and a molecular weight of 341.51 g/mol. Its IUPAC name is 4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
PubChem CID71521460
Molecular FormulaC18H19N3S2
Molecular Weight341.51 g/mol
Exact Mass341.10
IUPAC Name4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCC(C)Sc1nnc(CSc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C18H19N3S2/c1-14(2)23-18-20-19-17(13-22-16-11-7-4-8-12-16)21(18)15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3
InChIKeyNSVFALADEZSAPI-UHFFFAOYSA-N
XLogP5.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.51
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole (CID 71521460) is 4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole is CC(C)Sc1nnc(CSc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
The InChIKey is NSVFALADEZSAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S2/c1-14(2)23-18-20-19-17(13-22-16-11-7-4-8-12-16)21(18)15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3.
What are the key properties of 4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole has a molecular weight of 341.51 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(phenylsulfanylmethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 71521460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).