methyl 2-[[4-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H18N4O4S — CID 655140

IUPACmethyl 2-[[4-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2cccnc2)n1-c1cc(OC)cc(OC)c1
InChIInChI=1S/C18H18N4O4S/c1-24-14-7-13(8-15(9-14)25-2)22-17(12-5-4-6-19-10-12)20-21-18(22)27-11-16(23)26-3/h4-10H,11H2,1-3H3
InChIKeyRUMXCYGJISHFIB-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.61
Rot. Bonds7

About methyl 2-[[4-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[4-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 655140) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is methyl 2-[[4-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID655140
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Namemethyl 2-[[4-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2cccnc2)n1-c1cc(OC)cc(OC)c1
InChIInChI=1S/C18H18N4O4S/c1-24-14-7-13(8-15(9-14)25-2)22-17(12-5-4-6-19-10-12)20-21-18(22)27-11-16(23)26-3/h4-10H,11H2,1-3H3
InChIKeyRUMXCYGJISHFIB-UHFFFAOYSA-N
XLogP2.61
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 655140) is methyl 2-[[4-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2cccnc2)n1-c1cc(OC)cc(OC)c1.
What is the InChIKey of methyl 2-[[4-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is RUMXCYGJISHFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-24-14-7-13(8-15(9-14)25-2)22-17(12-5-4-6-19-10-12)20-21-18(22)27-11-16(23)26-3/h4-10H,11H2,1-3H3.
What are the key properties of methyl 2-[[4-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 386.43 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 655140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).