5-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxy-4-pyridinyl)-1,2,4-oxadiazole

C21H22N6O2S — CID 167918814

IUPAC5-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxy-4-pyridinyl)-1,2,4-oxadiazole
SMILESCCC(C)n1c(SCc2nc(-c3ccncc3OC)no2)nnc1-c1ccccc1
InChIInChI=1S/C21H22N6O2S/c1-4-14(2)27-20(15-8-6-5-7-9-15)24-25-21(27)30-13-18-23-19(26-29-18)16-10-11-22-12-17(16)28-3/h5-12,14H,4,13H2,1-3H3
InChIKeyKFKUKJPVIPNFFZ-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.66
Rot. Bonds8

About 5-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxy-4-pyridinyl)-1,2,4-oxadiazole

5-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxy-4-pyridinyl)-1,2,4-oxadiazole (PubChem CID 167918814) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 5-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxy-4-pyridinyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxy-4-pyridinyl)-1,2,4-oxadiazole
PubChem CID167918814
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name5-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxy-4-pyridinyl)-1,2,4-oxadiazole
SMILESCCC(C)n1c(SCc2nc(-c3ccncc3OC)no2)nnc1-c1ccccc1
InChIInChI=1S/C21H22N6O2S/c1-4-14(2)27-20(15-8-6-5-7-9-15)24-25-21(27)30-13-18-23-19(26-29-18)16-10-11-22-12-17(16)28-3/h5-12,14H,4,13H2,1-3H3
InChIKeyKFKUKJPVIPNFFZ-UHFFFAOYSA-N
XLogP4.66
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

3-(2-methoxyphenyl)-5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 4240330
3-(2-methoxyphenyl)-5-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 41298253
3-(2,4-dimethoxyphenyl)-5-[(5-phenyl-4-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 4313568
5-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 3986057
3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 16591064
5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 4214348
3-(2,4-dimethoxyphenyl)-5-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 23605908
3-(2,4-dimethoxyphenyl)-5-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55363541
3-(2,5-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 23605894
5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 33354404
5-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 27382609
2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075012

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxy-4-pyridinyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxy-4-pyridinyl)-1,2,4-oxadiazole (CID 167918814) is 5-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxy-4-pyridinyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxy-4-pyridinyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxy-4-pyridinyl)-1,2,4-oxadiazole is CCC(C)n1c(SCc2nc(-c3ccncc3OC)no2)nnc1-c1ccccc1.
What is the InChIKey of 5-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxy-4-pyridinyl)-1,2,4-oxadiazole?
The InChIKey is KFKUKJPVIPNFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-4-14(2)27-20(15-8-6-5-7-9-15)24-25-21(27)30-13-18-23-19(26-29-18)16-10-11-22-12-17(16)28-3/h5-12,14H,4,13H2,1-3H3.
What are the key properties of 5-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxy-4-pyridinyl)-1,2,4-oxadiazole?
5-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxy-4-pyridinyl)-1,2,4-oxadiazole has a molecular weight of 422.51 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxy-4-pyridinyl)-1,2,4-oxadiazole is sourced from PubChem (CID 167918814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).