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

C19H20N4O3S — CID 667271

IUPACpropan-2-yl 2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1ccc(-n2c(SCC(=O)OC(C)C)nnc2-c2ccccn2)cc1
InChIInChI=1S/C19H20N4O3S/c1-13(2)26-17(24)12-27-19-22-21-18(16-6-4-5-11-20-16)23(19)14-7-9-15(25-3)10-8-14/h4-11,13H,12H2,1-3H3
InChIKeyXISJOKAINGUECZ-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.38
Rot. Bonds7

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

propan-2-yl 2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 667271) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is propan-2-yl 2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID667271
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Namepropan-2-yl 2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1ccc(-n2c(SCC(=O)OC(C)C)nnc2-c2ccccn2)cc1
InChIInChI=1S/C19H20N4O3S/c1-13(2)26-17(24)12-27-19-22-21-18(16-6-4-5-11-20-16)23(19)14-7-9-15(25-3)10-8-14/h4-11,13H,12H2,1-3H3
InChIKeyXISJOKAINGUECZ-UHFFFAOYSA-N
XLogP3.38
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 667271) is propan-2-yl 2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is COc1ccc(-n2c(SCC(=O)OC(C)C)nnc2-c2ccccn2)cc1.
What is the InChIKey of propan-2-yl 2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is XISJOKAINGUECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-13(2)26-17(24)12-27-19-22-21-18(16-6-4-5-11-20-16)23(19)14-7-9-15(25-3)10-8-14/h4-11,13H,12H2,1-3H3.
What are the key properties of propan-2-yl 2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 384.46 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 667271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).