N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-pyrimidin-5-ylbenzamide

C18H20N6O — CID 119066722

IUPACN-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-pyrimidin-5-ylbenzamide
SMILESCC(NC(=O)c1ccc(-c2cncnc2)cc1)c1nncn1C(C)C
InChIInChI=1S/C18H20N6O/c1-12(2)24-11-21-23-17(24)13(3)22-18(25)15-6-4-14(5-7-15)16-8-19-10-20-9-16/h4-13H,1-3H3,(H,22,25)
InChIKeyUUGGAPVHYHFHPQ-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.81
Rot. Bonds5

About N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-pyrimidin-5-ylbenzamide

N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-pyrimidin-5-ylbenzamide (PubChem CID 119066722) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-pyrimidin-5-ylbenzamide.

Molecular Properties

Compound NameN-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-pyrimidin-5-ylbenzamide
PubChem CID119066722
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC NameN-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-pyrimidin-5-ylbenzamide
SMILESCC(NC(=O)c1ccc(-c2cncnc2)cc1)c1nncn1C(C)C
InChIInChI=1S/C18H20N6O/c1-12(2)24-11-21-23-17(24)13(3)22-18(25)15-6-4-14(5-7-15)16-8-19-10-20-9-16/h4-13H,1-3H3,(H,22,25)
InChIKeyUUGGAPVHYHFHPQ-UHFFFAOYSA-N
XLogP2.81
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-cyano-N-[(1R)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide
CID 125164685
N-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-4-pyridin-4-ylbenzamide
CID 68512967
N-[(2S)-1-methoxypropan-2-yl]-4-pyrimidin-5-ylbenzamide
CID 126441503
N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 118767768
4-N-tert-butyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 51093781
N-[(1R)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 126429294
3-amino-4-phenyl-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 131921930
4-(bromomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 102851127
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-propylbenzamide
CID 47403301
2-fluoro-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-5-sulfamoylbenzamide
CID 72883314
N-[(1R)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-pyrazin-2-ylpropanamide
CID 126436988
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-pyrimidin-5-ylbenzamide
CID 89047931

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-pyrimidin-5-ylbenzamide?
The IUPAC name of N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-pyrimidin-5-ylbenzamide (CID 119066722) is N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-pyrimidin-5-ylbenzamide.
What is the SMILES notation for N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-pyrimidin-5-ylbenzamide?
The canonical SMILES for N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-pyrimidin-5-ylbenzamide is CC(NC(=O)c1ccc(-c2cncnc2)cc1)c1nncn1C(C)C.
What is the InChIKey of N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-pyrimidin-5-ylbenzamide?
The InChIKey is UUGGAPVHYHFHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-12(2)24-11-21-23-17(24)13(3)22-18(25)15-6-4-14(5-7-15)16-8-19-10-20-9-16/h4-13H,1-3H3,(H,22,25).
What are the key properties of N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-pyrimidin-5-ylbenzamide?
N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-pyrimidin-5-ylbenzamide has a molecular weight of 336.40 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-pyrimidin-5-ylbenzamide is sourced from PubChem (CID 119066722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).