1-(5-methylpyrimidin-2-yl)-N-[4-(oxan-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide

C24H32N6O4S — CID 134523469

IUPAC1-(5-methylpyrimidin-2-yl)-N-[4-(oxan-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide
SMILESCc1cnc(C(OC(C)C)C(C)S(=O)(=O)Nc2nnc(-c3ccccc3)n2C2CCOCC2)nc1
InChIInChI=1S/C24H32N6O4S/c1-16(2)34-21(22-25-14-17(3)15-26-22)18(4)35(31,32)29-24-28-27-23(19-8-6-5-7-9-19)30(24)20-10-12-33-13-11-20/h5-9,14-16,18,20-21H,10-13H2,1-4H3,(H,28,29)
InChIKeyLHJZMJUYSQCMEC-UHFFFAOYSA-N
MW500.63 g/mol
LogP3.69
Rot. Bonds9

About 1-(5-methylpyrimidin-2-yl)-N-[4-(oxan-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide

1-(5-methylpyrimidin-2-yl)-N-[4-(oxan-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 134523469) has the molecular formula C24H32N6O4S and a molecular weight of 500.63 g/mol. Its IUPAC name is 1-(5-methylpyrimidin-2-yl)-N-[4-(oxan-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

Compound Name1-(5-methylpyrimidin-2-yl)-N-[4-(oxan-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide
PubChem CID134523469
Molecular FormulaC24H32N6O4S
Molecular Weight500.63 g/mol
Exact Mass500.22
IUPAC Name1-(5-methylpyrimidin-2-yl)-N-[4-(oxan-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide
SMILESCc1cnc(C(OC(C)C)C(C)S(=O)(=O)Nc2nnc(-c3ccccc3)n2C2CCOCC2)nc1
InChIInChI=1S/C24H32N6O4S/c1-16(2)34-21(22-25-14-17(3)15-26-22)18(4)35(31,32)29-24-28-27-23(19-8-6-5-7-9-19)30(24)20-10-12-33-13-11-20/h5-9,14-16,18,20-21H,10-13H2,1-4H3,(H,28,29)
InChIKeyLHJZMJUYSQCMEC-UHFFFAOYSA-N
XLogP3.69
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 134523105
N-[(7S)-7-(hydroxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 155143737
(1S,2S)-N-[(7S)-7-(hydroxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 142580040
(1R)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;molecular hydrogen
CID 142353916
N-[(7S)-7-(methoxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 155143802
(1S,2S)-N-[(7S)-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 142579974
(1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134522819
(1S,2S)-N-[5-(6-methoxy-2-pyridinyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 134522868
(1S,2S)-N-[5-(4-methoxybutyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 135299896
(1S,2S)-N-[(7R)-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 142579850
(1S,2S)-N-[4-[(S)-cyclopropyl-(3-methyl-1,2-oxazol-4-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 134523558
(1S,2S)-N-[(5S)-10-fluoro-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 142579863

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylpyrimidin-2-yl)-N-[4-(oxan-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide?
The IUPAC name of 1-(5-methylpyrimidin-2-yl)-N-[4-(oxan-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide (CID 134523469) is 1-(5-methylpyrimidin-2-yl)-N-[4-(oxan-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide.
What is the SMILES notation for 1-(5-methylpyrimidin-2-yl)-N-[4-(oxan-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide?
The canonical SMILES for 1-(5-methylpyrimidin-2-yl)-N-[4-(oxan-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide is Cc1cnc(C(OC(C)C)C(C)S(=O)(=O)Nc2nnc(-c3ccccc3)n2C2CCOCC2)nc1.
What is the InChIKey of 1-(5-methylpyrimidin-2-yl)-N-[4-(oxan-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide?
The InChIKey is LHJZMJUYSQCMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4S/c1-16(2)34-21(22-25-14-17(3)15-26-22)18(4)35(31,32)29-24-28-27-23(19-8-6-5-7-9-19)30(24)20-10-12-33-13-11-20/h5-9,14-16,18,20-21H,10-13H2,1-4H3,(H,28,29).
What are the key properties of 1-(5-methylpyrimidin-2-yl)-N-[4-(oxan-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide?
1-(5-methylpyrimidin-2-yl)-N-[4-(oxan-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 500.63 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylpyrimidin-2-yl)-N-[4-(oxan-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 134523469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).