1-(2-fluoro-4-methylphenyl)-5-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxamide

C17H22FN5O2 — CID 171132687

IUPAC1-(2-fluoro-4-methylphenyl)-5-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)NCCC(=O)NC(C)C)c2C)c(F)c1
InChIInChI=1S/C17H22FN5O2/c1-10(2)20-15(24)7-8-19-17(25)16-12(4)23(22-21-16)14-6-5-11(3)9-13(14)18/h5-6,9-10H,7-8H2,1-4H3,(H,19,25)(H,20,24)
InChIKeyNSVBHPCWRCIDNO-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.67
Rot. Bonds6

About 1-(2-fluoro-4-methylphenyl)-5-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxamide

1-(2-fluoro-4-methylphenyl)-5-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxamide (PubChem CID 171132687) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylphenyl)-5-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-fluoro-4-methylphenyl)-5-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxamide
PubChem CID171132687
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Name1-(2-fluoro-4-methylphenyl)-5-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)NCCC(=O)NC(C)C)c2C)c(F)c1
InChIInChI=1S/C17H22FN5O2/c1-10(2)20-15(24)7-8-19-17(25)16-12(4)23(22-21-16)14-6-5-11(3)9-13(14)18/h5-6,9-10H,7-8H2,1-4H3,(H,19,25)(H,20,24)
InChIKeyNSVBHPCWRCIDNO-UHFFFAOYSA-N
XLogP1.67
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-4-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 112696705
3-(2-fluoro-4-methylanilino)-N-propan-2-ylpropanamide
CID 62623781
1-(2-fluoro-4-methylphenyl)-N-[3-(methoxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 171132681
1-(2-fluoro-4-methylphenyl)-N-[2-(methylamino)ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119501486
1-(2-fluoro-4-methylphenyl)-N-[3-(methylamino)propyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119431145
1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide
CID 71999476
1-(2-fluorophenyl)-5-methyl-N-phenyltriazole-4-carboxamide
CID 2137590
3-fluoro-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-4-carboxamide
CID 115646316
2-fluoro-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-4-carboxamide
CID 113228858
1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide
CID 71998737
N-[(2,4-difluorophenyl)methyl]-1-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53333384
1-(2-fluoro-4-methylphenyl)-N-[2-(methylamino)propyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 120830166

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylphenyl)-5-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxamide?
The IUPAC name of 1-(2-fluoro-4-methylphenyl)-5-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxamide (CID 171132687) is 1-(2-fluoro-4-methylphenyl)-5-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-fluoro-4-methylphenyl)-5-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-fluoro-4-methylphenyl)-5-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxamide is Cc1ccc(-n2nnc(C(=O)NCCC(=O)NC(C)C)c2C)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methylphenyl)-5-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxamide?
The InChIKey is NSVBHPCWRCIDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-10(2)20-15(24)7-8-19-17(25)16-12(4)23(22-21-16)14-6-5-11(3)9-13(14)18/h5-6,9-10H,7-8H2,1-4H3,(H,19,25)(H,20,24).
What are the key properties of 1-(2-fluoro-4-methylphenyl)-5-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxamide?
1-(2-fluoro-4-methylphenyl)-5-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxamide has a molecular weight of 347.39 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylphenyl)-5-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxamide is sourced from PubChem (CID 171132687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).