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

C18H13FN6O4S — CID 155555661

IUPACN-[3-[1-(3-fluorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide
SMILESO=c1[nH]cc(S(=O)(=O)Nc2cccc(-c3cn(-c4cccc(F)c4)nn3)c2)c(=O)[nH]1
InChIInChI=1S/C18H13FN6O4S/c19-12-4-2-6-14(8-12)25-10-15(22-24-25)11-3-1-5-13(7-11)23-30(28,29)16-9-20-18(27)21-17(16)26/h1-10,23H,(H2,20,21,26,27)
InChIKeyKITGSXMFDZYSKO-UHFFFAOYSA-N
MW428.41 g/mol
LogP1.25
Rot. Bonds5

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

N-[3-[1-(3-fluorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide (PubChem CID 155555661) has the molecular formula C18H13FN6O4S and a molecular weight of 428.41 g/mol. Its IUPAC name is N-[3-[1-(3-fluorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-(3-fluorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide
PubChem CID155555661
Molecular FormulaC18H13FN6O4S
Molecular Weight428.41 g/mol
Exact Mass428.07
IUPAC NameN-[3-[1-(3-fluorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide
SMILESO=c1[nH]cc(S(=O)(=O)Nc2cccc(-c3cn(-c4cccc(F)c4)nn3)c2)c(=O)[nH]1
InChIInChI=1S/C18H13FN6O4S/c19-12-4-2-6-14(8-12)25-10-15(22-24-25)11-3-1-5-13(7-11)23-30(28,29)16-9-20-18(27)21-17(16)26/h1-10,23H,(H2,20,21,26,27)
InChIKeyKITGSXMFDZYSKO-UHFFFAOYSA-N
XLogP1.25
TPSA142.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[1-(2-fluorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 155551688
N-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 155527974
N-[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 175014970
N-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 7244632
N-(3,4-difluorophenyl)-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 7244628
2,4-dioxo-N-[4-(tetrazol-1-yl)phenyl]-1H-pyrimidine-5-sulfonamide
CID 21008096
1-(3-fluorophenyl)-4-(3-methoxyphenyl)triazole
CID 155276348
N-(4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 7161234
N-(3-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 7253860
N-(1H-indazol-6-yl)-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 21008102
8-[1-(3-fluorophenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 67977536
3,5-difluoro-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide
CID 172636377

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3-fluorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide?
The IUPAC name of N-[3-[1-(3-fluorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide (CID 155555661) is N-[3-[1-(3-fluorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide.
What is the SMILES notation for N-[3-[1-(3-fluorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide?
The canonical SMILES for N-[3-[1-(3-fluorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide is O=c1[nH]cc(S(=O)(=O)Nc2cccc(-c3cn(-c4cccc(F)c4)nn3)c2)c(=O)[nH]1.
What is the InChIKey of N-[3-[1-(3-fluorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide?
The InChIKey is KITGSXMFDZYSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN6O4S/c19-12-4-2-6-14(8-12)25-10-15(22-24-25)11-3-1-5-13(7-11)23-30(28,29)16-9-20-18(27)21-17(16)26/h1-10,23H,(H2,20,21,26,27).
What are the key properties of N-[3-[1-(3-fluorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide?
N-[3-[1-(3-fluorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide has a molecular weight of 428.41 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(3-fluorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide is sourced from PubChem (CID 155555661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).