N-[2-[1-(3-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide

C19H16N6O4S — CID 155529526

IUPACN-[2-[1-(3-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide
SMILESCc1cccc(-n2cc(-c3ccccc3NS(=O)(=O)c3c[nH]c(=O)[nH]c3=O)nn2)c1
InChIInChI=1S/C19H16N6O4S/c1-12-5-4-6-13(9-12)25-11-16(22-24-25)14-7-2-3-8-15(14)23-30(28,29)17-10-20-19(27)21-18(17)26/h2-11,23H,1H3,(H2,20,21,26,27)
InChIKeyFIHGEHSPYLPUHO-UHFFFAOYSA-N
MW424.44 g/mol
LogP1.42
Rot. Bonds5

About N-[2-[1-(3-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide

N-[2-[1-(3-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide (PubChem CID 155529526) has the molecular formula C19H16N6O4S and a molecular weight of 424.44 g/mol. Its IUPAC name is N-[2-[1-(3-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[1-(3-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide
PubChem CID155529526
Molecular FormulaC19H16N6O4S
Molecular Weight424.44 g/mol
Exact Mass424.10
IUPAC NameN-[2-[1-(3-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide
SMILESCc1cccc(-n2cc(-c3ccccc3NS(=O)(=O)c3c[nH]c(=O)[nH]c3=O)nn2)c1
InChIInChI=1S/C19H16N6O4S/c1-12-5-4-6-13(9-12)25-11-16(22-24-25)14-7-2-3-8-15(14)23-30(28,29)17-10-20-19(27)21-18(17)26/h2-11,23H,1H3,(H2,20,21,26,27)
InChIKeyFIHGEHSPYLPUHO-UHFFFAOYSA-N
XLogP1.42
TPSA142.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide?
The IUPAC name of N-[2-[1-(3-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide (CID 155529526) is N-[2-[1-(3-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide.
What is the SMILES notation for N-[2-[1-(3-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide?
The canonical SMILES for N-[2-[1-(3-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide is Cc1cccc(-n2cc(-c3ccccc3NS(=O)(=O)c3c[nH]c(=O)[nH]c3=O)nn2)c1.
What is the InChIKey of N-[2-[1-(3-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide?
The InChIKey is FIHGEHSPYLPUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O4S/c1-12-5-4-6-13(9-12)25-11-16(22-24-25)14-7-2-3-8-15(14)23-30(28,29)17-10-20-19(27)21-18(17)26/h2-11,23H,1H3,(H2,20,21,26,27).
What are the key properties of N-[2-[1-(3-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide?
N-[2-[1-(3-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide has a molecular weight of 424.44 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide is sourced from PubChem (CID 155529526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).