N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide

C16H15FN6O2 — CID 56827446

IUPACN-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide
SMILESCc1n[nH]c(=O)c(C(=O)NCc2nc(-c3ccc(F)cc3)n[nH]2)c1C
InChIInChI=1S/C16H15FN6O2/c1-8-9(2)20-23-16(25)13(8)15(24)18-7-12-19-14(22-21-12)10-3-5-11(17)6-4-10/h3-6H,7H2,1-2H3,(H,18,24)(H,23,25)(H,19,21,22)
InChIKeyBWJUNGOIVYSNSV-UHFFFAOYSA-N
MW342.33 g/mol
LogP1.24
Rot. Bonds4

About N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide

N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide (PubChem CID 56827446) has the molecular formula C16H15FN6O2 and a molecular weight of 342.33 g/mol. Its IUPAC name is N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide
PubChem CID56827446
Molecular FormulaC16H15FN6O2
Molecular Weight342.33 g/mol
Exact Mass342.12
IUPAC NameN-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide
SMILESCc1n[nH]c(=O)c(C(=O)NCc2nc(-c3ccc(F)cc3)n[nH]2)c1C
InChIInChI=1S/C16H15FN6O2/c1-8-9(2)20-23-16(25)13(8)15(24)18-7-12-19-14(22-21-12)10-3-5-11(17)6-4-10/h3-6H,7H2,1-2H3,(H,18,24)(H,23,25)(H,19,21,22)
InChIKeyBWJUNGOIVYSNSV-UHFFFAOYSA-N
XLogP1.24
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide?
The IUPAC name of N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide (CID 56827446) is N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide.
What is the SMILES notation for N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide?
The canonical SMILES for N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide is Cc1n[nH]c(=O)c(C(=O)NCc2nc(-c3ccc(F)cc3)n[nH]2)c1C.
What is the InChIKey of N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide?
The InChIKey is BWJUNGOIVYSNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6O2/c1-8-9(2)20-23-16(25)13(8)15(24)18-7-12-19-14(22-21-12)10-3-5-11(17)6-4-10/h3-6H,7H2,1-2H3,(H,18,24)(H,23,25)(H,19,21,22).
What are the key properties of N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide?
N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide has a molecular weight of 342.33 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide is sourced from PubChem (CID 56827446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).