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

C18H13ClN6O4S — CID 155527974

IUPACN-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide
SMILESO=c1[nH]cc(S(=O)(=O)Nc2ccc(-c3cn(-c4ccc(Cl)cc4)nn3)cc2)c(=O)[nH]1
InChIInChI=1S/C18H13ClN6O4S/c19-12-3-7-14(8-4-12)25-10-15(22-24-25)11-1-5-13(6-2-11)23-30(28,29)16-9-20-18(27)21-17(16)26/h1-10,23H,(H2,20,21,26,27)
InChIKeyDXPXVDORCTUJKK-UHFFFAOYSA-N
MW444.86 g/mol
LogP1.77
Rot. Bonds5

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

N-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide (PubChem CID 155527974) has the molecular formula C18H13ClN6O4S and a molecular weight of 444.86 g/mol. Its IUPAC name is N-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide.

Molecular Properties

Compound NameN-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide
PubChem CID155527974
Molecular FormulaC18H13ClN6O4S
Molecular Weight444.86 g/mol
Exact Mass444.04
IUPAC NameN-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide
SMILESO=c1[nH]cc(S(=O)(=O)Nc2ccc(-c3cn(-c4ccc(Cl)cc4)nn3)cc2)c(=O)[nH]1
InChIInChI=1S/C18H13ClN6O4S/c19-12-3-7-14(8-4-12)25-10-15(22-24-25)11-1-5-13(6-2-11)23-30(28,29)16-9-20-18(27)21-17(16)26/h1-10,23H,(H2,20,21,26,27)
InChIKeyDXPXVDORCTUJKK-UHFFFAOYSA-N
XLogP1.77
TPSA142.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.86
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide?
The IUPAC name of N-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide (CID 155527974) is N-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide.
What is the SMILES notation for N-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide?
The canonical SMILES for N-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide is O=c1[nH]cc(S(=O)(=O)Nc2ccc(-c3cn(-c4ccc(Cl)cc4)nn3)cc2)c(=O)[nH]1.
What is the InChIKey of N-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide?
The InChIKey is DXPXVDORCTUJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN6O4S/c19-12-3-7-14(8-4-12)25-10-15(22-24-25)11-1-5-13(6-2-11)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-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide?
N-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide has a molecular weight of 444.86 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide is sourced from PubChem (CID 155527974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).