2-[1-[(3-methylphenyl)methyl]-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide

C15H17F3N4O — CID 72863893

IUPAC2-[1-[(3-methylphenyl)methyl]-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide
SMILESCc1cccc(Cn2nc(CC(N)=O)nc2CCC(F)(F)F)c1
InChIInChI=1S/C15H17F3N4O/c1-10-3-2-4-11(7-10)9-22-14(5-6-15(16,17)18)20-13(21-22)8-12(19)23/h2-4,7H,5-6,8-9H2,1H3,(H2,19,23)
InChIKeySKRDNLKLJALBFF-UHFFFAOYSA-N
MW326.32 g/mol
LogP2.16
Rot. Bonds6

About 2-[1-[(3-methylphenyl)methyl]-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide

2-[1-[(3-methylphenyl)methyl]-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 72863893) has the molecular formula C15H17F3N4O and a molecular weight of 326.32 g/mol. Its IUPAC name is 2-[1-[(3-methylphenyl)methyl]-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-[(3-methylphenyl)methyl]-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide
PubChem CID72863893
Molecular FormulaC15H17F3N4O
Molecular Weight326.32 g/mol
Exact Mass326.14
IUPAC Name2-[1-[(3-methylphenyl)methyl]-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide
SMILESCc1cccc(Cn2nc(CC(N)=O)nc2CCC(F)(F)F)c1
InChIInChI=1S/C15H17F3N4O/c1-10-3-2-4-11(7-10)9-22-14(5-6-15(16,17)18)20-13(21-22)8-12(19)23/h2-4,7H,5-6,8-9H2,1H3,(H2,19,23)
InChIKeySKRDNLKLJALBFF-UHFFFAOYSA-N
XLogP2.16
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-trifluoro-N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]propanamide
CID 44564884
N-(2-methylbutan-2-yl)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]acetamide
CID 51108574
2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 53542611
N-tert-butyl-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide
CID 53546824
2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-N-(2-methylpropyl)acetamide
CID 53549873
2-(3,5-diethyl-1,2,4-triazol-1-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 71974189
2-(3,5-diethyl-1,2,4-triazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 71974202
(3S,4S)-4-(3-methyl-1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethyl)benzyl]tetrahydro-1H-pyrrole-3-carboxamide
CID 91923331
1-[14-(4-Fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]propan-1-one
CID 110201165
(e)-2,2,2-trifluoro-N-(5-phenyl-2-propyl-2,4-dihydro-3h-1,2,4-triazol-3-ylidene)acetamide
CID 156612579
(e)-N-(2-benzyl-5-isopropyl-2,4-dihydro-3h-1,2,4-triazol-3-ylidene)-2,2,2-trifluoroacetamide
CID 156612587
(e)-N-(2-butyl-5-(4-fluorophenyl)-2,4-dihydro-3h-1,2,4-triazol-3-ylidene)-2,2,2-trifluoroacetamide
CID 156612602

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methylphenyl)methyl]-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[1-[(3-methylphenyl)methyl]-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide (CID 72863893) is 2-[1-[(3-methylphenyl)methyl]-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[1-[(3-methylphenyl)methyl]-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[1-[(3-methylphenyl)methyl]-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide is Cc1cccc(Cn2nc(CC(N)=O)nc2CCC(F)(F)F)c1.
What is the InChIKey of 2-[1-[(3-methylphenyl)methyl]-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is SKRDNLKLJALBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O/c1-10-3-2-4-11(7-10)9-22-14(5-6-15(16,17)18)20-13(21-22)8-12(19)23/h2-4,7H,5-6,8-9H2,1H3,(H2,19,23).
What are the key properties of 2-[1-[(3-methylphenyl)methyl]-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide?
2-[1-[(3-methylphenyl)methyl]-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 326.32 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methylphenyl)methyl]-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 72863893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).