[(5S,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone

C19H17N5O3 — CID 7338643

IUPAC[(5S,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone
SMILESC[C@H]1C[C@@H](c2ccccc2)n2ncnc2N1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O3/c1-13-10-17(14-6-3-2-4-7-14)23-19(20-12-21-23)22(13)18(25)15-8-5-9-16(11-15)24(26)27/h2-9,11-13,17H,10H2,1H3/t13-,17-/m0/s1
InChIKeyFTXCVXWZZDMWQI-GUYCJALGSA-N
MW363.38 g/mol
LogP3.21
Rot. Bonds3

About [(5S,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone

[(5S,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone (PubChem CID 7338643) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is [(5S,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(5S,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone
PubChem CID7338643
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name[(5S,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone
SMILESC[C@H]1C[C@@H](c2ccccc2)n2ncnc2N1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O3/c1-13-10-17(14-6-3-2-4-7-14)23-19(20-12-21-23)22(13)18(25)15-8-5-9-16(11-15)24(26)27/h2-9,11-13,17H,10H2,1H3/t13-,17-/m0/s1
InChIKeyFTXCVXWZZDMWQI-GUYCJALGSA-N
XLogP3.21
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(5S,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5R,7R)-5-(4-chlorophenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone
CID 41339590
[(5S,7S)-7-(2-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone
CID 41002598
[(5S,7S)-5,7-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(4-nitrophenyl)methanone
CID 41339555
(4-methoxyphenyl)-[(5R,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone
CID 7337639
[(5R,7R)-7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone
CID 41340028
(2-methylphenyl)-[(5R,7R)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone
CID 7337655
(2-chlorophenyl)-[(5R,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone
CID 7337662
(3-methoxyphenyl)-[(5S,7R)-7-(4-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone
CID 41002562
[(5S,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(2-nitrophenyl)methanone
CID 41339895
[(5S,7R)-5,7-bis(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-methylphenyl)methanone
CID 41339930
2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 106741869
[(5S,7S)-7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone
CID 7370642

Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [(5S,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone (CID 7338643) is [(5S,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [(5S,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [(5S,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone is C[C@H]1C[C@@H](c2ccccc2)n2ncnc2N1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(5S,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone?
The InChIKey is FTXCVXWZZDMWQI-GUYCJALGSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-13-10-17(14-6-3-2-4-7-14)23-19(20-12-21-23)22(13)18(25)15-8-5-9-16(11-15)24(26)27/h2-9,11-13,17H,10H2,1H3/t13-,17-/m0/s1.
What are the key properties of [(5S,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone?
[(5S,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone has a molecular weight of 363.38 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 7338643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).