3-phenyl-N-[[4-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide

C18H14F4N4O — CID 167958519

IUPAC3-phenyl-N-[[4-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NCc1ccc(C(F)C(F)(F)F)cc1)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C18H14F4N4O/c19-14(18(20,21)22)12-8-6-11(7-9-12)10-23-17(27)16-24-15(25-26-16)13-4-2-1-3-5-13/h1-9,14H,10H2,(H,23,27)(H,24,25,26)
InChIKeyCMVYEVSKWGYPOS-UHFFFAOYSA-N
MW378.33 g/mol
LogP3.97
Rot. Bonds5

About 3-phenyl-N-[[4-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide

3-phenyl-N-[[4-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 167958519) has the molecular formula C18H14F4N4O and a molecular weight of 378.33 g/mol. Its IUPAC name is 3-phenyl-N-[[4-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-phenyl-N-[[4-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID167958519
Molecular FormulaC18H14F4N4O
Molecular Weight378.33 g/mol
Exact Mass378.11
IUPAC Name3-phenyl-N-[[4-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NCc1ccc(C(F)C(F)(F)F)cc1)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C18H14F4N4O/c19-14(18(20,21)22)12-8-6-11(7-9-12)10-23-17(27)16-24-15(25-26-16)13-4-2-1-3-5-13/h1-9,14H,10H2,(H,23,27)(H,24,25,26)
InChIKeyCMVYEVSKWGYPOS-UHFFFAOYSA-N
XLogP3.97
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide
CID 62881492
6-oxo-N-[(4-phenylphenyl)methyl]-1H-pyridazine-3-carboxamide
CID 110793755
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyridine-4-carboxamide
CID 108739638
N-[(4-fluorophenyl)methyl]-4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxamide
CID 51361100
4-(benzamidomethyl)benzoic acid
CID 10879683
3-[5-[4-(hydroxymethyl)-3-methylphenyl]-2H-triazol-4-yl]-N-(pyridin-4-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
CID 142183462
3-amino-N-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62807337
1-benzyl-3-[(1S)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]urea
CID 7451545
2-[4-(benzamidomethyl)phenyl]acetic acid
CID 89464611
3-amino-N-[2-(dimethylamino)-2-phenylethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62794723
N-[(2S)-3-hydroxy-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]benzamide
CID 6724169

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[[4-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-phenyl-N-[[4-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide (CID 167958519) is 3-phenyl-N-[[4-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-phenyl-N-[[4-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-phenyl-N-[[4-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide is O=C(NCc1ccc(C(F)C(F)(F)F)cc1)c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 3-phenyl-N-[[4-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is CMVYEVSKWGYPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N4O/c19-14(18(20,21)22)12-8-6-11(7-9-12)10-23-17(27)16-24-15(25-26-16)13-4-2-1-3-5-13/h1-9,14H,10H2,(H,23,27)(H,24,25,26).
What are the key properties of 3-phenyl-N-[[4-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide?
3-phenyl-N-[[4-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 378.33 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[[4-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 167958519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).