(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

C19H16ClN5O5 — CID 137129684

IUPAC(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
SMILESCOc1cc([C@H]2CC(=O)Nc3ncnn32)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16ClN5O5/c1-29-16-7-12(15-8-17(26)23-19-21-10-22-24(15)19)6-14(20)18(16)30-9-11-2-4-13(5-3-11)25(27)28/h2-7,10,15H,8-9H2,1H3,(H,21,22,23,26)/t15-/m1/s1
InChIKeyZOFVZKSRUXTOEA-OAHLLOKOSA-N
MW429.82 g/mol
LogP3.36
Rot. Bonds6

About (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

(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 (PubChem CID 137129684) has the molecular formula C19H16ClN5O5 and a molecular weight of 429.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137129684
Molecular FormulaC19H16ClN5O5
Molecular Weight429.82 g/mol
Exact Mass429.08
IUPAC Name(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
SMILESCOc1cc([C@H]2CC(=O)Nc3ncnn32)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16ClN5O5/c1-29-16-7-12(15-8-17(26)23-19-21-10-22-24(15)19)6-14(20)18(16)30-9-11-2-4-13(5-3-11)25(27)28/h2-7,10,15H,8-9H2,1H3,(H,21,22,23,26)/t15-/m1/s1
InChIKeyZOFVZKSRUXTOEA-OAHLLOKOSA-N
XLogP3.36
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.82
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(7R)-7-(4-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137045183
(7R)-7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137045202
4-[[2-methoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]methyl]benzonitrile
CID 137094201
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-[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
(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-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129590
(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
7-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 3638107
(7R)-7-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137085136

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@H]2CC(=O)Nc3ncnn32)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (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?
The InChIKey is ZOFVZKSRUXTOEA-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H16ClN5O5/c1-29-16-7-12(15-8-17(26)23-19-21-10-22-24(15)19)6-14(20)18(16)30-9-11-2-4-13(5-3-11)25(27)28/h2-7,10,15H,8-9H2,1H3,(H,21,22,23,26)/t15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 429.82 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137129684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).