7-[[5-[(1R)-1-(3-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C19H18ClN5O2S2 — CID 51599822

IUPAC7-[[5-[(1R)-1-(3-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCn1c(SCc2cc(=O)n3ccsc3n2)nnc1[C@@H](C)Oc1cccc(Cl)c1
InChIInChI=1S/C19H18ClN5O2S2/c1-3-24-17(12(2)27-15-6-4-5-13(20)9-15)22-23-19(24)29-11-14-10-16(26)25-7-8-28-18(25)21-14/h4-10,12H,3,11H2,1-2H3/t12-/m1/s1
InChIKeyHRIXKUIWDLJWPV-GFCCVEGCSA-N
MW447.97 g/mol
LogP4.45
Rot. Bonds7

About 7-[[5-[(1R)-1-(3-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[5-[(1R)-1-(3-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 51599822) has the molecular formula C19H18ClN5O2S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 7-[[5-[(1R)-1-(3-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[5-[(1R)-1-(3-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID51599822
Molecular FormulaC19H18ClN5O2S2
Molecular Weight447.97 g/mol
Exact Mass447.06
IUPAC Name7-[[5-[(1R)-1-(3-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCn1c(SCc2cc(=O)n3ccsc3n2)nnc1[C@@H](C)Oc1cccc(Cl)c1
InChIInChI=1S/C19H18ClN5O2S2/c1-3-24-17(12(2)27-15-6-4-5-13(20)9-15)22-23-19(24)29-11-14-10-16(26)25-7-8-28-18(25)21-14/h4-10,12H,3,11H2,1-2H3/t12-/m1/s1
InChIKeyHRIXKUIWDLJWPV-GFCCVEGCSA-N
XLogP4.45
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[[5-[(1R)-1-(3-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one with MolForge

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Related Compounds

7-[[4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 19639263
7-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 19640047
7-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 19728977
7-[[5-(2-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17302050
7-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 21166066
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 19639221
7-[[5-(5-bromofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 19724813
7-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3883237
7-[(2-amino-4-chlorophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 43251011
7-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 112781878
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazole
CID 17305674
7-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2603806

Frequently Asked Questions

What is the IUPAC name of 7-[[5-[(1R)-1-(3-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[5-[(1R)-1-(3-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 51599822) is 7-[[5-[(1R)-1-(3-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[5-[(1R)-1-(3-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[5-[(1R)-1-(3-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1[C@@H](C)Oc1cccc(Cl)c1.
What is the InChIKey of 7-[[5-[(1R)-1-(3-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HRIXKUIWDLJWPV-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18ClN5O2S2/c1-3-24-17(12(2)27-15-6-4-5-13(20)9-15)22-23-19(24)29-11-14-10-16(26)25-7-8-28-18(25)21-14/h4-10,12H,3,11H2,1-2H3/t12-/m1/s1.
What are the key properties of 7-[[5-[(1R)-1-(3-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[5-[(1R)-1-(3-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 447.97 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-[(1R)-1-(3-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 51599822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).