5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole

C25H23N7OS — CID 27696095

IUPAC5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
SMILESCOc1ccccc1-c1nnc(SCc2nnnn2-c2ccccc2)n1CCc1ccccc1
InChIInChI=1S/C25H23N7OS/c1-33-22-15-9-8-14-21(22)24-27-28-25(31(24)17-16-19-10-4-2-5-11-19)34-18-23-26-29-30-32(23)20-12-6-3-7-13-20/h2-15H,16-18H2,1H3
InChIKeyNNRGGKSTNIDYOF-UHFFFAOYSA-N
MW469.57 g/mol
LogP4.46
Rot. Bonds9

About 5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole

5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole (PubChem CID 27696095) has the molecular formula C25H23N7OS and a molecular weight of 469.57 g/mol. Its IUPAC name is 5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
PubChem CID27696095
Molecular FormulaC25H23N7OS
Molecular Weight469.57 g/mol
Exact Mass469.17
IUPAC Name5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
SMILESCOc1ccccc1-c1nnc(SCc2nnnn2-c2ccccc2)n1CCc1ccccc1
InChIInChI=1S/C25H23N7OS/c1-33-22-15-9-8-14-21(22)24-27-28-25(31(24)17-16-19-10-4-2-5-11-19)34-18-23-26-29-30-32(23)20-12-6-3-7-13-20/h2-15H,16-18H2,1H3
InChIKeyNNRGGKSTNIDYOF-UHFFFAOYSA-N
XLogP4.46
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole with MolForge

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Related Compounds

3-(2-methoxyphenyl)-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 27713898
4-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16509567
6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 24576719
1-[4-(difluoromethoxy)phenyl]-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole
CID 55989050
5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 71898822
3-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86900958
4-(2-phenylethyl)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 27724175
1-(azepan-1-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16509573
2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 29156008
5-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
CID 78812232
N-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16509556
2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 16509562

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole?
The IUPAC name of 5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole (CID 27696095) is 5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole?
The canonical SMILES for 5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole is COc1ccccc1-c1nnc(SCc2nnnn2-c2ccccc2)n1CCc1ccccc1.
What is the InChIKey of 5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole?
The InChIKey is NNRGGKSTNIDYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7OS/c1-33-22-15-9-8-14-21(22)24-27-28-25(31(24)17-16-19-10-4-2-5-11-19)34-18-23-26-29-30-32(23)20-12-6-3-7-13-20/h2-15H,16-18H2,1H3.
What are the key properties of 5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole?
5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole has a molecular weight of 469.57 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole is sourced from PubChem (CID 27696095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).