methyl 2-[[1,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfinyl]acetate

C19H19N3O5S — CID 70494312

IUPACmethyl 2-[[1,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfinyl]acetate
SMILESCOC(=O)CS(=O)c1nc(-c2ccc(OC)cc2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C19H19N3O5S/c1-25-15-8-4-13(5-9-15)18-20-19(28(24)12-17(23)27-3)21-22(18)14-6-10-16(26-2)11-7-14/h4-11H,12H2,1-3H3
InChIKeyYUTCRSMXBVMIKE-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.23
Rot. Bonds7

About methyl 2-[[1,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfinyl]acetate

methyl 2-[[1,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfinyl]acetate (PubChem CID 70494312) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl 2-[[1,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[1,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfinyl]acetate
PubChem CID70494312
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Namemethyl 2-[[1,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfinyl]acetate
SMILESCOC(=O)CS(=O)c1nc(-c2ccc(OC)cc2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C19H19N3O5S/c1-25-15-8-4-13(5-9-15)18-20-19(28(24)12-17(23)27-3)21-22(18)14-6-10-16(26-2)11-7-14/h4-11H,12H2,1-3H3
InChIKeyYUTCRSMXBVMIKE-UHFFFAOYSA-N
XLogP2.23
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[1,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfinyl]acetate with MolForge

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Related Compounds

1,5-bis(4-methoxyphenyl)-3-methylsulfinyl-1,2,4-triazole
CID 10268992
3-ethoxy-1,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 10268196
3-ethyl-1-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazole
CID 142218254
2-[4-[5-methoxy-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea
CID 10022837
N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 1026844
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfinylacetic acid
CID 854402
2-[4-[2-(4-methoxyphenyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]phenoxy]ethylurea
CID 10386925
N-(4-bromophenyl)-1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 50745504
N-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 50745529
2-[(R)-[2-(4-methoxyanilino)-2-oxoethyl]sulfinyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 51686054
4-[5-(2,2-difluoroethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenol
CID 142920182
1-[1-(4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropan-1-one
CID 91077342

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfinyl]acetate?
The IUPAC name of methyl 2-[[1,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfinyl]acetate (CID 70494312) is methyl 2-[[1,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfinyl]acetate.
What is the SMILES notation for methyl 2-[[1,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfinyl]acetate?
The canonical SMILES for methyl 2-[[1,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfinyl]acetate is COC(=O)CS(=O)c1nc(-c2ccc(OC)cc2)n(-c2ccc(OC)cc2)n1.
What is the InChIKey of methyl 2-[[1,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfinyl]acetate?
The InChIKey is YUTCRSMXBVMIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-25-15-8-4-13(5-9-15)18-20-19(28(24)12-17(23)27-3)21-22(18)14-6-10-16(26-2)11-7-14/h4-11H,12H2,1-3H3.
What are the key properties of methyl 2-[[1,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfinyl]acetate?
methyl 2-[[1,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfinyl]acetate has a molecular weight of 401.44 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfinyl]acetate is sourced from PubChem (CID 70494312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).