4-(4-chlorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one

C16H13ClN4O3 — CID 3820090

IUPAC4-(4-chlorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN4O3/c1-11-18-19(10-12-2-6-15(7-3-12)21(23)24)16(22)20(11)14-8-4-13(17)5-9-14/h2-9H,10H2,1H3
InChIKeyNRXYFWFUAXRCAE-UHFFFAOYSA-N
MW344.76 g/mol
LogP2.95
Rot. Bonds4

About 4-(4-chlorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one

4-(4-chlorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 3820090) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
PubChem CID3820090
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name4-(4-chlorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN4O3/c1-11-18-19(10-12-2-6-15(7-3-12)21(23)24)16(22)20(11)14-8-4-13(17)5-9-14/h2-9H,10H2,1H3
InChIKeyNRXYFWFUAXRCAE-UHFFFAOYSA-N
XLogP2.95
TPSA82.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 52.95
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-(4-chlorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one (CID 3820090) is 4-(4-chlorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(4-chlorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-(4-chlorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one is Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is NRXYFWFUAXRCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c1-11-18-19(10-12-2-6-15(7-3-12)21(23)24)16(22)20(11)14-8-4-13(17)5-9-14/h2-9H,10H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
4-(4-chlorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 344.76 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-methyl-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 3820090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).