propan-2-yl 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C17H23FN4O3S — CID 3181182

IUPACpropan-2-yl 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOCCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)OC(C)C
InChIInChI=1S/C17H23FN4O3S/c1-12(2)25-16(23)11-26-17-21-20-15(22(17)8-9-24-3)10-19-14-6-4-13(18)5-7-14/h4-7,12,19H,8-11H2,1-3H3
InChIKeyQPQHWBHHACLXPO-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.72
Rot. Bonds10

About propan-2-yl 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

propan-2-yl 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 3181182) has the molecular formula C17H23FN4O3S and a molecular weight of 382.46 g/mol. Its IUPAC name is propan-2-yl 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID3181182
Molecular FormulaC17H23FN4O3S
Molecular Weight382.46 g/mol
Exact Mass382.15
IUPAC Namepropan-2-yl 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOCCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)OC(C)C
InChIInChI=1S/C17H23FN4O3S/c1-12(2)25-16(23)11-26-17-21-20-15(22(17)8-9-24-3)10-19-14-6-4-13(18)5-7-14/h4-7,12,19H,8-11H2,1-3H3
InChIKeyQPQHWBHHACLXPO-UHFFFAOYSA-N
XLogP2.72
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 3181182) is propan-2-yl 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COCCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is QPQHWBHHACLXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O3S/c1-12(2)25-16(23)11-26-17-21-20-15(22(17)8-9-24-3)10-19-14-6-4-13(18)5-7-14/h4-7,12,19H,8-11H2,1-3H3.
What are the key properties of propan-2-yl 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 382.46 g/mol, XLogP of 2.72, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3181182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).