N-(3-benzylsulfonylpropyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C18H21N5O3S — CID 87017202

IUPACN-(3-benzylsulfonylpropyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)NCCCS(=O)(=O)Cc3ccccc3)nc2n1
InChIInChI=1S/C18H21N5O3S/c1-13-11-14(2)23-18(20-13)21-16(22-23)17(24)19-9-6-10-27(25,26)12-15-7-4-3-5-8-15/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H,19,24)
InChIKeyVUTAAOJRALXWNH-UHFFFAOYSA-N
MW387.47 g/mol
LogP1.48
Rot. Bonds7

About N-(3-benzylsulfonylpropyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-(3-benzylsulfonylpropyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 87017202) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is N-(3-benzylsulfonylpropyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-benzylsulfonylpropyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID87017202
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC NameN-(3-benzylsulfonylpropyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)NCCCS(=O)(=O)Cc3ccccc3)nc2n1
InChIInChI=1S/C18H21N5O3S/c1-13-11-14(2)23-18(20-13)21-16(22-23)17(24)19-9-6-10-27(25,26)12-15-7-4-3-5-8-15/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H,19,24)
InChIKeyVUTAAOJRALXWNH-UHFFFAOYSA-N
XLogP1.48
TPSA106.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 119408047
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 34733419
N-(2-hydroxyethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 43393604
5,7-dimethyl-N-[3-(1-phenylethoxy)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46557208
N-(3-benzylsulfonylpropyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86881708
N-(3-benzylsulfonylpropyl)-2-methylbenzamide
CID 47055994
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 26956926
(2S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-hydroxybutanoic acid
CID 107834336
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 26899346
N-[2-(3,4-diethoxyphenyl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 26659207
N-(3-benzylsulfonylpropyl)-2,6-dimethylquinoline-3-carboxamide
CID 55841810
5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 609815

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfonylpropyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(3-benzylsulfonylpropyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 87017202) is N-(3-benzylsulfonylpropyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(3-benzylsulfonylpropyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(3-benzylsulfonylpropyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C)n2nc(C(=O)NCCCS(=O)(=O)Cc3ccccc3)nc2n1.
What is the InChIKey of N-(3-benzylsulfonylpropyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is VUTAAOJRALXWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-13-11-14(2)23-18(20-13)21-16(22-23)17(24)19-9-6-10-27(25,26)12-15-7-4-3-5-8-15/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H,19,24).
What are the key properties of N-(3-benzylsulfonylpropyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-(3-benzylsulfonylpropyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 387.47 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfonylpropyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 87017202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).