N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide

C19H20FN5O3S — CID 3448646

IUPACN-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
SMILESCOc1ccc(C2CC(c3ccc(F)cc3)n3nc(NS(C)(=O)=O)nc3N2)cc1
InChIInChI=1S/C19H20FN5O3S/c1-28-15-9-5-12(6-10-15)16-11-17(13-3-7-14(20)8-4-13)25-19(21-16)22-18(23-25)24-29(2,26)27/h3-10,16-17H,11H2,1-2H3,(H2,21,22,23,24)
InChIKeyUUPPZSRCKSMNLG-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.94
Rot. Bonds5

About N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide

N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide (PubChem CID 3448646) has the molecular formula C19H20FN5O3S and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
PubChem CID3448646
Molecular FormulaC19H20FN5O3S
Molecular Weight417.47 g/mol
Exact Mass417.13
IUPAC NameN-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
SMILESCOc1ccc(C2CC(c3ccc(F)cc3)n3nc(NS(C)(=O)=O)nc3N2)cc1
InChIInChI=1S/C19H20FN5O3S/c1-28-15-9-5-12(6-10-15)16-11-17(13-3-7-14(20)8-4-13)25-19(21-16)22-18(23-25)24-29(2,26)27/h3-10,16-17H,11H2,1-2H3,(H2,21,22,23,24)
InChIKeyUUPPZSRCKSMNLG-UHFFFAOYSA-N
XLogP2.94
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide (CID 3448646) is N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide is COc1ccc(C2CC(c3ccc(F)cc3)n3nc(NS(C)(=O)=O)nc3N2)cc1.
What is the InChIKey of N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is UUPPZSRCKSMNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3S/c1-28-15-9-5-12(6-10-15)16-11-17(13-3-7-14(20)8-4-13)25-19(21-16)22-18(23-25)24-29(2,26)27/h3-10,16-17H,11H2,1-2H3,(H2,21,22,23,24).
What are the key properties of N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 417.47 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 3448646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).