5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole

C27H25N5O2S — CID 3921128

IUPAC5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(CSc2nnc(Cc3ccccc3)n2-c2ccc(C)c(C)c2)n1
InChIInChI=1S/C27H25N5O2S/c1-18-13-14-21(15-19(18)2)32-24(16-20-9-5-4-6-10-20)29-30-27(32)35-17-25-28-26(31-34-25)22-11-7-8-12-23(22)33-3/h4-15H,16-17H2,1-3H3
InChIKeyIYDYBZQFROQQQR-UHFFFAOYSA-N
MW483.60 g/mol
LogP5.83
Rot. Bonds8

About 5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole

5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 3921128) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID3921128
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC Name5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(CSc2nnc(Cc3ccccc3)n2-c2ccc(C)c(C)c2)n1
InChIInChI=1S/C27H25N5O2S/c1-18-13-14-21(15-19(18)2)32-24(16-20-9-5-4-6-10-20)29-30-27(32)35-17-25-28-26(31-34-25)22-11-7-8-12-23(22)33-3/h4-15H,16-17H2,1-3H3
InChIKeyIYDYBZQFROQQQR-UHFFFAOYSA-N
XLogP5.83
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-Methoxyphenyl)-5-({[4-(4-Methoxyphenyl)-5-Methyl-4h-1,2,4-Triazol-3-Yl]sulfanyl}methyl)-1,2,4-Oxadiazole
CID 16013184
Asn02563583
CID 3167869
4-(4-Methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylthio]-1,2,4-triazole
CID 1424303
5-[[4-(4-Methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 16516470
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[5-(2-methoxy-phenyl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1156487
3-(3,4-dimethoxyphenyl)-5-({[4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-1,2,4-oxadiazole
CID 1250940
5-({[5-benzyl-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 1252572
3-benzyl-4-(4-methoxyphenyl)-5-[(4-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 1319239
4-(4-Methoxy-phenyl)-3-(4-nitro-benzylsulfanyl)-5-phenyl-4H-[1,2,4]triazole
CID 1416733
N-(2-ethylphenyl)-2-{[5-(2-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1837112
3-(3,4-dimethoxyphenyl)-5-{[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-oxadiazole
CID 2976605
4-[4-(3,4-Dimethylphenyl)-5-({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-YL]methyl}sulfanyl)-4H-1,2,4-triazol-3-YL]pyridine
CID 16013171

Frequently Asked Questions

What is the IUPAC name of 5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (CID 3921128) is 5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is COc1ccccc1-c1noc(CSc2nnc(Cc3ccccc3)n2-c2ccc(C)c(C)c2)n1.
What is the InChIKey of 5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is IYDYBZQFROQQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-18-13-14-21(15-19(18)2)32-24(16-20-9-5-4-6-10-20)29-30-27(32)35-17-25-28-26(31-34-25)22-11-7-8-12-23(22)33-3/h4-15H,16-17H2,1-3H3.
What are the key properties of 5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 483.60 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 3921128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).