2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole

C24H26N6O3S — CID 653457

IUPAC2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(CSc3nnc(-c4ccncc4)n3C3CCCCC3)o2)cc1OC
InChIInChI=1S/C24H26N6O3S/c1-31-19-9-8-17(14-20(19)32-2)23-28-26-21(33-23)15-34-24-29-27-22(16-10-12-25-13-11-16)30(24)18-6-4-3-5-7-18/h8-14,18H,3-7,15H2,1-2H3
InChIKeyHHVFGXRPZCCBHK-UHFFFAOYSA-N
MW478.58 g/mol
LogP5.20
Rot. Bonds8

About 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole

2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 653457) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID653457
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(CSc3nnc(-c4ccncc4)n3C3CCCCC3)o2)cc1OC
InChIInChI=1S/C24H26N6O3S/c1-31-19-9-8-17(14-20(19)32-2)23-28-26-21(33-23)15-34-24-29-27-22(16-10-12-25-13-11-16)30(24)18-6-4-3-5-7-18/h8-14,18H,3-7,15H2,1-2H3
InChIKeyHHVFGXRPZCCBHK-UHFFFAOYSA-N
XLogP5.20
TPSA100.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole (CID 653457) is 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(CSc3nnc(-c4ccncc4)n3C3CCCCC3)o2)cc1OC.
What is the InChIKey of 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is HHVFGXRPZCCBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-31-19-9-8-17(14-20(19)32-2)23-28-26-21(33-23)15-34-24-29-27-22(16-10-12-25-13-11-16)30(24)18-6-4-3-5-7-18/h8-14,18H,3-7,15H2,1-2H3.
What are the key properties of 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole?
2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 478.58 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 653457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).