2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole

C28H27N5OS — CID 3688860

IUPAC2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(CSc3nnc(Cc4cccc5ccccc45)n3C3CCCCC3)o2)cc1
InChIInChI=1S/C28H27N5OS/c1-3-11-21(12-4-1)27-31-30-26(34-27)19-35-28-32-29-25(33(28)23-15-5-2-6-16-23)18-22-14-9-13-20-10-7-8-17-24(20)22/h1,3-4,7-14,17,23H,2,5-6,15-16,18-19H2
InChIKeyKLLHMQMPNIUOBI-UHFFFAOYSA-N
MW481.63 g/mol
LogP6.87
Rot. Bonds7

About 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole

2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 3688860) has the molecular formula C28H27N5OS and a molecular weight of 481.63 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID3688860
Molecular FormulaC28H27N5OS
Molecular Weight481.63 g/mol
Exact Mass481.19
IUPAC Name2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(CSc3nnc(Cc4cccc5ccccc45)n3C3CCCCC3)o2)cc1
InChIInChI=1S/C28H27N5OS/c1-3-11-21(12-4-1)27-31-30-26(34-27)19-35-28-32-29-25(33(28)23-15-5-2-6-16-23)18-22-14-9-13-20-10-7-8-17-24(20)22/h1,3-4,7-14,17,23H,2,5-6,15-16,18-19H2
InChIKeyKLLHMQMPNIUOBI-UHFFFAOYSA-N
XLogP6.87
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (CID 3688860) is 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is c1ccc(-c2nnc(CSc3nnc(Cc4cccc5ccccc45)n3C3CCCCC3)o2)cc1.
What is the InChIKey of 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is KLLHMQMPNIUOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5OS/c1-3-11-21(12-4-1)27-31-30-26(34-27)19-35-28-32-29-25(33(28)23-15-5-2-6-16-23)18-22-14-9-13-20-10-7-8-17-24(20)22/h1,3-4,7-14,17,23H,2,5-6,15-16,18-19H2.
What are the key properties of 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 481.63 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 3688860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).