(7S)-7-(2-chloro-6-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C17H11ClFN5O2 — CID 136736525

IUPAC(7S)-7-(2-chloro-6-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cccc(C2=C[C@@H](c3c(F)cccc3Cl)n3ncnc3N2)c1
InChIInChI=1S/C17H11ClFN5O2/c18-12-5-2-6-13(19)16(12)15-8-14(22-17-20-9-21-23(15)17)10-3-1-4-11(7-10)24(25)26/h1-9,15H,(H,20,21,22)/t15-/m0/s1
InChIKeyWWMVFDUIGQLARG-HNNXBMFYSA-N
MW371.76 g/mol
LogP4.03
Rot. Bonds3

About (7S)-7-(2-chloro-6-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7S)-7-(2-chloro-6-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136736525) has the molecular formula C17H11ClFN5O2 and a molecular weight of 371.76 g/mol. Its IUPAC name is (7S)-7-(2-chloro-6-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-7-(2-chloro-6-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136736525
Molecular FormulaC17H11ClFN5O2
Molecular Weight371.76 g/mol
Exact Mass371.06
IUPAC Name(7S)-7-(2-chloro-6-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cccc(C2=C[C@@H](c3c(F)cccc3Cl)n3ncnc3N2)c1
InChIInChI=1S/C17H11ClFN5O2/c18-12-5-2-6-13(19)16(12)15-8-14(22-17-20-9-21-23(15)17)10-3-1-4-11(7-10)24(25)26/h1-9,15H,(H,20,21,22)/t15-/m0/s1
InChIKeyWWMVFDUIGQLARG-HNNXBMFYSA-N
XLogP4.03
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.76
LogP ≤ 54.03
H-Bond Donors ≤ 51
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 (7S)-7-(2-chloro-6-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine 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

(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 929593
(7R)-7-(2-chloro-6-fluorophenyl)-5-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135726857
5-(3-methoxyphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3880124
7-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 162537935
7-(2-chloro-6-fluorophenyl)-5-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3776124
7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 2968242
(7S)-7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 758413
7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine;7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 167640404
7-(2,3-dichlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3527814
(7R)-5-(3,4-difluorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 137168660
5-(3-bromophenyl)-7-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5214596
7-(4-chlorophenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2949564

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2-chloro-6-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-7-(2-chloro-6-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136736525) is (7S)-7-(2-chloro-6-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-7-(2-chloro-6-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-7-(2-chloro-6-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is O=[N+]([O-])c1cccc(C2=C[C@@H](c3c(F)cccc3Cl)n3ncnc3N2)c1.
What is the InChIKey of (7S)-7-(2-chloro-6-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is WWMVFDUIGQLARG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H11ClFN5O2/c18-12-5-2-6-13(19)16(12)15-8-14(22-17-20-9-21-23(15)17)10-3-1-4-11(7-10)24(25)26/h1-9,15H,(H,20,21,22)/t15-/m0/s1.
What are the key properties of (7S)-7-(2-chloro-6-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7S)-7-(2-chloro-6-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 371.76 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2-chloro-6-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136736525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).