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

C19H15N5O2 — CID 136815532

IUPAC6-[(7R)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C3=C[C@H](c4ccccc4)n4ncnc4N3)cc2N1
InChIInChI=1S/C19H15N5O2/c25-18-10-26-17-7-6-13(8-15(17)22-18)14-9-16(12-4-2-1-3-5-12)24-19(23-14)20-11-21-24/h1-9,11,16H,10H2,(H,22,25)(H,20,21,23)/t16-/m1/s1
InChIKeyOMVZMNICMDYDSF-MRXNPFEDSA-N
MW345.36 g/mol
LogP2.66
Rot. Bonds2

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

6-[(7R)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 136815532) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 6-[(7R)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(7R)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4H-1,4-benzoxazin-3-one
PubChem CID136815532
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC Name6-[(7R)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C3=C[C@H](c4ccccc4)n4ncnc4N3)cc2N1
InChIInChI=1S/C19H15N5O2/c25-18-10-26-17-7-6-13(8-15(17)22-18)14-9-16(12-4-2-1-3-5-12)24-19(23-14)20-11-21-24/h1-9,11,16H,10H2,(H,22,25)(H,20,21,23)/t16-/m1/s1
InChIKeyOMVZMNICMDYDSF-MRXNPFEDSA-N
XLogP2.66
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(7R)-5-(3,4-difluorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 137168660
N,N-diethyl-4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline
CID 3396363
(7R)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136904848
(7S)-7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708814
(7S)-7-(3-methoxyphenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 951030
7-(3-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5131308
7-phenyl-5-[2-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135611154
5-(3-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5214596
6-(4-oxo-3-phenylphthalazin-1-yl)-4H-1,4-benzoxazin-3-one
CID 1472682
6-(3-methyl-4-oxophthalazin-1-yl)-4H-1,4-benzoxazin-3-one
CID 1472754
7-(3-fluorophenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2968875
2-[(7R)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol
CID 136829120

Frequently Asked Questions

What is the IUPAC name of 6-[(7R)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(7R)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4H-1,4-benzoxazin-3-one (CID 136815532) is 6-[(7R)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(7R)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(7R)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C3=C[C@H](c4ccccc4)n4ncnc4N3)cc2N1.
What is the InChIKey of 6-[(7R)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is OMVZMNICMDYDSF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H15N5O2/c25-18-10-26-17-7-6-13(8-15(17)22-18)14-9-16(12-4-2-1-3-5-12)24-19(23-14)20-11-21-24/h1-9,11,16H,10H2,(H,22,25)(H,20,21,23)/t16-/m1/s1.
What are the key properties of 6-[(7R)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4H-1,4-benzoxazin-3-one?
6-[(7R)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 345.36 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7R)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 136815532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).