N'-[2-(4-fluorophenyl)acetyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carbohydrazide

C18H13F4N5O2 — CID 39917454

IUPACN'-[2-(4-fluorophenyl)acetyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carbohydrazide
SMILESO=C(Cc1ccc(F)cc1)NNC(=O)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C18H13F4N5O2/c19-12-7-5-11(6-8-12)9-16(28)24-25-17(29)14-10-27(26-23-14)15-4-2-1-3-13(15)18(20,21)22/h1-8,10H,9H2,(H,24,28)(H,25,29)
InChIKeyWCQANLXAANHQAZ-UHFFFAOYSA-N
MW407.33 g/mol
LogP2.43
Rot. Bonds4

About N'-[2-(4-fluorophenyl)acetyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carbohydrazide

N'-[2-(4-fluorophenyl)acetyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carbohydrazide (PubChem CID 39917454) has the molecular formula C18H13F4N5O2 and a molecular weight of 407.33 g/mol. Its IUPAC name is N'-[2-(4-fluorophenyl)acetyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-fluorophenyl)acetyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carbohydrazide
PubChem CID39917454
Molecular FormulaC18H13F4N5O2
Molecular Weight407.33 g/mol
Exact Mass407.10
IUPAC NameN'-[2-(4-fluorophenyl)acetyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carbohydrazide
SMILESO=C(Cc1ccc(F)cc1)NNC(=O)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C18H13F4N5O2/c19-12-7-5-11(6-8-12)9-16(28)24-25-17(29)14-10-27(26-23-14)15-4-2-1-3-13(15)18(20,21)22/h1-8,10H,9H2,(H,24,28)(H,25,29)
InChIKeyWCQANLXAANHQAZ-UHFFFAOYSA-N
XLogP2.43
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876078
methyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate
CID 30886971
1-[2-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 112819484
N-(3-chloro-2-fluorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886939
N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 43062908
N-[(3-bromophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112819552
N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886976
N-(3-bromophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876088
N-(1-amino-2-cyclopropylpropan-2-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 119575873
N-(5-bromo-2-pyridinyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112830535
N-[3-(N-methylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 46438173
N-(piperidin-3-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119464473

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-fluorophenyl)acetyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carbohydrazide?
The IUPAC name of N'-[2-(4-fluorophenyl)acetyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carbohydrazide (CID 39917454) is N'-[2-(4-fluorophenyl)acetyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carbohydrazide.
What is the SMILES notation for N'-[2-(4-fluorophenyl)acetyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carbohydrazide?
The canonical SMILES for N'-[2-(4-fluorophenyl)acetyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carbohydrazide is O=C(Cc1ccc(F)cc1)NNC(=O)c1cn(-c2ccccc2C(F)(F)F)nn1.
What is the InChIKey of N'-[2-(4-fluorophenyl)acetyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carbohydrazide?
The InChIKey is WCQANLXAANHQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N5O2/c19-12-7-5-11(6-8-12)9-16(28)24-25-17(29)14-10-27(26-23-14)15-4-2-1-3-13(15)18(20,21)22/h1-8,10H,9H2,(H,24,28)(H,25,29).
What are the key properties of N'-[2-(4-fluorophenyl)acetyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carbohydrazide?
N'-[2-(4-fluorophenyl)acetyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carbohydrazide has a molecular weight of 407.33 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-fluorophenyl)acetyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carbohydrazide is sourced from PubChem (CID 39917454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).