methyl 2-[[7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate

C21H17ClN4O3S — CID 66491924

IUPACmethyl 2-[[7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2nccc(-c3ccc(OCc4ccc(Cl)cc4)cc3)n2n1
InChIInChI=1S/C21H17ClN4O3S/c1-28-19(27)13-30-21-24-20-23-11-10-18(26(20)25-21)15-4-8-17(9-5-15)29-12-14-2-6-16(22)7-3-14/h2-11H,12-13H2,1H3
InChIKeyMFAAPGGNNNJGOO-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.29
Rot. Bonds7

About methyl 2-[[7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate

methyl 2-[[7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 66491924) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is methyl 2-[[7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
PubChem CID66491924
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC Namemethyl 2-[[7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2nccc(-c3ccc(OCc4ccc(Cl)cc4)cc3)n2n1
InChIInChI=1S/C21H17ClN4O3S/c1-28-19(27)13-30-21-24-20-23-11-10-18(26(20)25-21)15-4-8-17(9-5-15)29-12-14-2-6-16(22)7-3-14/h2-11H,12-13H2,1H3
InChIKeyMFAAPGGNNNJGOO-UHFFFAOYSA-N
XLogP4.29
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate (CID 66491924) is methyl 2-[[7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate is COC(=O)CSc1nc2nccc(-c3ccc(OCc4ccc(Cl)cc4)cc3)n2n1.
What is the InChIKey of methyl 2-[[7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is MFAAPGGNNNJGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c1-28-19(27)13-30-21-24-20-23-11-10-18(26(20)25-21)15-4-8-17(9-5-15)29-12-14-2-6-16(22)7-3-14/h2-11H,12-13H2,1H3.
What are the key properties of methyl 2-[[7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate?
methyl 2-[[7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 440.91 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 66491924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).