N-[4-chloro-3-(methylcarbamoyl)phenyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide

C19H18ClN5O3 — CID 55990741

IUPACN-[4-chloro-3-(methylcarbamoyl)phenyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESCNC(=O)c1cc(NC(=O)C2=NC(C)C(=O)N(c3ccccc3)N2)ccc1Cl
InChIInChI=1S/C19H18ClN5O3/c1-11-19(28)25(13-6-4-3-5-7-13)24-16(22-11)18(27)23-12-8-9-15(20)14(10-12)17(26)21-2/h3-11H,1-2H3,(H,21,26)(H,22,24)(H,23,27)
InChIKeyFDTLOFCVWZTOFK-UHFFFAOYSA-N
MW399.84 g/mol
LogP1.98
Rot. Bonds4

About N-[4-chloro-3-(methylcarbamoyl)phenyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide

N-[4-chloro-3-(methylcarbamoyl)phenyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide (PubChem CID 55990741) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is N-[4-chloro-3-(methylcarbamoyl)phenyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(methylcarbamoyl)phenyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
PubChem CID55990741
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC NameN-[4-chloro-3-(methylcarbamoyl)phenyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESCNC(=O)c1cc(NC(=O)C2=NC(C)C(=O)N(c3ccccc3)N2)ccc1Cl
InChIInChI=1S/C19H18ClN5O3/c1-11-19(28)25(13-6-4-3-5-7-13)24-16(22-11)18(27)23-12-8-9-15(20)14(10-12)17(26)21-2/h3-11H,1-2H3,(H,21,26)(H,22,24)(H,23,27)
InChIKeyFDTLOFCVWZTOFK-UHFFFAOYSA-N
XLogP1.98
TPSA102.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(methylcarbamoyl)phenyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The IUPAC name of N-[4-chloro-3-(methylcarbamoyl)phenyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide (CID 55990741) is N-[4-chloro-3-(methylcarbamoyl)phenyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(methylcarbamoyl)phenyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-(methylcarbamoyl)phenyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide is CNC(=O)c1cc(NC(=O)C2=NC(C)C(=O)N(c3ccccc3)N2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(methylcarbamoyl)phenyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The InChIKey is FDTLOFCVWZTOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3/c1-11-19(28)25(13-6-4-3-5-7-13)24-16(22-11)18(27)23-12-8-9-15(20)14(10-12)17(26)21-2/h3-11H,1-2H3,(H,21,26)(H,22,24)(H,23,27).
What are the key properties of N-[4-chloro-3-(methylcarbamoyl)phenyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
N-[4-chloro-3-(methylcarbamoyl)phenyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide has a molecular weight of 399.84 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(methylcarbamoyl)phenyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide is sourced from PubChem (CID 55990741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).