methyl 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoate

C24H21N3O4S — CID 126648621

IUPACmethyl 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccccc2-c2cn(-c3cc(OC)ccc3OC)nn2)cc1
InChIInChI=1S/C24H21N3O4S/c1-29-17-10-13-22(30-2)21(14-17)27-15-20(25-26-27)19-6-4-5-7-23(19)32-18-11-8-16(9-12-18)24(28)31-3/h4-15H,1-3H3
InChIKeyYFCWAVXQDQOYNP-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.89
Rot. Bonds7

About methyl 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoate

methyl 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoate (PubChem CID 126648621) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is methyl 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoate
PubChem CID126648621
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Namemethyl 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccccc2-c2cn(-c3cc(OC)ccc3OC)nn2)cc1
InChIInChI=1S/C24H21N3O4S/c1-29-17-10-13-22(30-2)21(14-17)27-15-20(25-26-27)19-6-4-5-7-23(19)32-18-11-8-16(9-12-18)24(28)31-3/h4-15H,1-3H3
InChIKeyYFCWAVXQDQOYNP-UHFFFAOYSA-N
XLogP4.89
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,5-Dimethoxyphenyl)-4-[2-(4-nitrophenyl)sulfanylphenyl]triazole
CID 129907678
4-[2-[1-(2,5-Dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylaniline
CID 129907934
Methyl 4-[2-[1-(2,6-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoate
CID 129907935
4-[2-[1-(2-Methoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid
CID 129908450
2-Hydroxyethyl(trimethyl)azanium;4-[2-[1-(2-methoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate
CID 135356021
4-[2-[1-(2,5-Dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate;2-hydroxyethyl(trimethyl)azanium
CID 135356095
4-[2-[1-(2,4-Dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate;2-hydroxyethyl(trimethyl)azanium
CID 135356256
4-[2-[1-(2,3-Dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoic acid
CID 126648625
4-[2-[1-(2,6-Dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid
CID 126648979
Methyl 4-[2-[1-(2-fluoro-6-methoxy-phenyl)triazol-4-yl]phenyl]sulfanylbenzoate
CID 129907642
4-[2-[1-(2-Fluoro-6-methoxy-phenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid
CID 129907643
4-[2-[1-(2,4-Dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoic acid
CID 129907676

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoate?
The IUPAC name of methyl 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoate (CID 126648621) is methyl 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoate.
What is the SMILES notation for methyl 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoate?
The canonical SMILES for methyl 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoate is COC(=O)c1ccc(Sc2ccccc2-c2cn(-c3cc(OC)ccc3OC)nn2)cc1.
What is the InChIKey of methyl 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoate?
The InChIKey is YFCWAVXQDQOYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-29-17-10-13-22(30-2)21(14-17)27-15-20(25-26-27)19-6-4-5-7-23(19)32-18-11-8-16(9-12-18)24(28)31-3/h4-15H,1-3H3.
What are the key properties of methyl 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoate?
methyl 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoate has a molecular weight of 447.52 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[1-(2,5-dimethoxyphenyl)triazol-4-yl]phenyl]sulfanylbenzoate is sourced from PubChem (CID 126648621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).