(7R)-7-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C18H13Cl2FN4O2 — CID 137094062

IUPAC(7R)-7-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESO=C1C[C@H](c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)n2ncnc2N1
InChIInChI=1S/C18H13Cl2FN4O2/c19-12-5-11(15-7-16(26)24-18-22-9-23-25(15)18)6-13(20)17(12)27-8-10-3-1-2-4-14(10)21/h1-6,9,15H,7-8H2,(H,22,23,24,26)/t15-/m1/s1
InChIKeyNMBQLIYCZZUEPG-OAHLLOKOSA-N
MW407.23 g/mol
LogP4.23
Rot. Bonds4

About (7R)-7-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

(7R)-7-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 137094062) has the molecular formula C18H13Cl2FN4O2 and a molecular weight of 407.23 g/mol. Its IUPAC name is (7R)-7-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name(7R)-7-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID137094062
Molecular FormulaC18H13Cl2FN4O2
Molecular Weight407.23 g/mol
Exact Mass406.04
IUPAC Name(7R)-7-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESO=C1C[C@H](c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)n2ncnc2N1
InChIInChI=1S/C18H13Cl2FN4O2/c19-12-5-11(15-7-16(26)24-18-22-9-23-25(15)18)6-13(20)17(12)27-8-10-3-1-2-4-14(10)21/h1-6,9,15H,7-8H2,(H,22,23,24,26)/t15-/m1/s1
InChIKeyNMBQLIYCZZUEPG-OAHLLOKOSA-N
XLogP4.23
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.23
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-7-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137168200
(7S)-7-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137042744
(7S)-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137093646
(7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094305
7-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 5000298
(7R)-7-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137042803
(7S)-7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094107
(7R)-7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137093716
(7S)-7-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137093669
(7S)-7-(2,4-dichlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137042782
(7R)-7-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129684
(7R)-7-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094325

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of (7R)-7-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 137094062) is (7R)-7-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for (7R)-7-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for (7R)-7-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is O=C1C[C@H](c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)n2ncnc2N1.
What is the InChIKey of (7R)-7-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is NMBQLIYCZZUEPG-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H13Cl2FN4O2/c19-12-5-11(15-7-16(26)24-18-22-9-23-25(15)18)6-13(20)17(12)27-8-10-3-1-2-4-14(10)21/h1-6,9,15H,7-8H2,(H,22,23,24,26)/t15-/m1/s1.
What are the key properties of (7R)-7-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
(7R)-7-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 407.23 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137094062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).