7-(4-chlorophenyl)-6-methyl-2-(4-nitrophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one

C18H12ClN5O3 — CID 137205684

IUPAC7-(4-chlorophenyl)-6-methyl-2-(4-nitrophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one
SMILESCc1nc2c(=O)[nH]c(-c3ccc([N+](=O)[O-])cc3)nn2c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClN5O3/c1-10-15(11-2-6-13(19)7-3-11)23-17(20-10)18(25)21-16(22-23)12-4-8-14(9-5-12)24(26)27/h2-9H,1H3,(H,21,22,25)
InChIKeyPFWNPVBVRDBTGI-UHFFFAOYSA-N
MW381.78 g/mol
LogP3.62
Rot. Bonds3

About 7-(4-chlorophenyl)-6-methyl-2-(4-nitrophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one

7-(4-chlorophenyl)-6-methyl-2-(4-nitrophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137205684) has the molecular formula C18H12ClN5O3 and a molecular weight of 381.78 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-6-methyl-2-(4-nitrophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-6-methyl-2-(4-nitrophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one
PubChem CID137205684
Molecular FormulaC18H12ClN5O3
Molecular Weight381.78 g/mol
Exact Mass381.06
IUPAC Name7-(4-chlorophenyl)-6-methyl-2-(4-nitrophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one
SMILESCc1nc2c(=O)[nH]c(-c3ccc([N+](=O)[O-])cc3)nn2c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClN5O3/c1-10-15(11-2-6-13(19)7-3-11)23-17(20-10)18(25)21-16(22-23)12-4-8-14(9-5-12)24(26)27/h2-9H,1H3,(H,21,22,25)
InChIKeyPFWNPVBVRDBTGI-UHFFFAOYSA-N
XLogP3.62
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 53.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-6-methyl-2-(4-nitrophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-(4-chlorophenyl)-6-methyl-2-(4-nitrophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one (CID 137205684) is 7-(4-chlorophenyl)-6-methyl-2-(4-nitrophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(4-chlorophenyl)-6-methyl-2-(4-nitrophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-(4-chlorophenyl)-6-methyl-2-(4-nitrophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one is Cc1nc2c(=O)[nH]c(-c3ccc([N+](=O)[O-])cc3)nn2c1-c1ccc(Cl)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-6-methyl-2-(4-nitrophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is PFWNPVBVRDBTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O3/c1-10-15(11-2-6-13(19)7-3-11)23-17(20-10)18(25)21-16(22-23)12-4-8-14(9-5-12)24(26)27/h2-9H,1H3,(H,21,22,25).
What are the key properties of 7-(4-chlorophenyl)-6-methyl-2-(4-nitrophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one?
7-(4-chlorophenyl)-6-methyl-2-(4-nitrophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 381.78 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-6-methyl-2-(4-nitrophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137205684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).