4-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-yl]phenol

C22H16N6O2S — CID 70825062

IUPAC4-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-yl]phenol
SMILESOc1ccc(-n2c(SCc3nnc(-c4ccccc4)o3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C22H16N6O2S/c29-18-8-6-17(7-9-18)28-20(15-10-12-23-13-11-15)25-27-22(28)31-14-19-24-26-21(30-19)16-4-2-1-3-5-16/h1-13,29H,14H2
InChIKeyMQUKKHPANPHLRH-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.38
Rot. Bonds6

About 4-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-yl]phenol

4-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-yl]phenol (PubChem CID 70825062) has the molecular formula C22H16N6O2S and a molecular weight of 428.48 g/mol. Its IUPAC name is 4-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-yl]phenol.

Molecular Properties

Compound Name4-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-yl]phenol
PubChem CID70825062
Molecular FormulaC22H16N6O2S
Molecular Weight428.48 g/mol
Exact Mass428.11
IUPAC Name4-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-yl]phenol
SMILESOc1ccc(-n2c(SCc3nnc(-c4ccccc4)o3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C22H16N6O2S/c29-18-8-6-17(7-9-18)28-20(15-10-12-23-13-11-15)25-27-22(28)31-14-19-24-26-21(30-19)16-4-2-1-3-5-16/h1-13,29H,14H2
InChIKeyMQUKKHPANPHLRH-UHFFFAOYSA-N
XLogP4.38
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 112781732
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78819697
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 16532747
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37082918
2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 16541208
2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 16509729
4-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine
CID 758286
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 42979140
2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 40559953
2-(4-chlorophenyl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2107095
2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 18075844
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
CID 37078179

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-yl]phenol?
The IUPAC name of 4-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-yl]phenol (CID 70825062) is 4-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-yl]phenol.
What is the SMILES notation for 4-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-yl]phenol?
The canonical SMILES for 4-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-yl]phenol is Oc1ccc(-n2c(SCc3nnc(-c4ccccc4)o3)nnc2-c2ccncc2)cc1.
What is the InChIKey of 4-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-yl]phenol?
The InChIKey is MQUKKHPANPHLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O2S/c29-18-8-6-17(7-9-18)28-20(15-10-12-23-13-11-15)25-27-22(28)31-14-19-24-26-21(30-19)16-4-2-1-3-5-16/h1-13,29H,14H2.
What are the key properties of 4-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-yl]phenol?
4-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-yl]phenol has a molecular weight of 428.48 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-yl]phenol is sourced from PubChem (CID 70825062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).