(Z)-N'-cyclopropyl-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enimidamide

C15H14F3N5 — CID 162550270

IUPAC(Z)-N'-cyclopropyl-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enimidamide
SMILESNC(/C=C\c1nc(-c2cccc(C(F)(F)F)c2)n[nH]1)=N/C1CC1
InChIInChI=1S/C15H14F3N5/c16-15(17,18)10-3-1-2-9(8-10)14-21-13(22-23-14)7-6-12(19)20-11-4-5-11/h1-3,6-8,11H,4-5H2,(H2,19,20)(H,21,22,23)/b7-6-
InChIKeyJLYVPSQNDYAZRB-SREVYHEPSA-N
MW321.31 g/mol
LogP3.02
Rot. Bonds4

About (Z)-N'-cyclopropyl-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enimidamide

(Z)-N'-cyclopropyl-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enimidamide (PubChem CID 162550270) has the molecular formula C15H14F3N5 and a molecular weight of 321.31 g/mol. Its IUPAC name is (Z)-N'-cyclopropyl-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enimidamide.

Molecular Properties

Compound Name(Z)-N'-cyclopropyl-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enimidamide
PubChem CID162550270
Molecular FormulaC15H14F3N5
Molecular Weight321.31 g/mol
Exact Mass321.12
IUPAC Name(Z)-N'-cyclopropyl-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enimidamide
SMILESNC(/C=C\c1nc(-c2cccc(C(F)(F)F)c2)n[nH]1)=N/C1CC1
InChIInChI=1S/C15H14F3N5/c16-15(17,18)10-3-1-2-9(8-10)14-21-13(22-23-14)7-6-12(19)20-11-4-5-11/h1-3,6-8,11H,4-5H2,(H2,19,20)(H,21,22,23)/b7-6-
InChIKeyJLYVPSQNDYAZRB-SREVYHEPSA-N
XLogP3.02
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethanamine
CID 94902136
2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]aniline
CID 54772723
6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine
CID 12535593
4-cyclopropyl-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 63868345
3-(3-tert-butylphenyl)-5-cyclopropyl-1H-1,2,4-triazole
CID 169291660
6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ol
CID 58484062
7-azabicyclo[2.2.1]heptane;3-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
CID 67154905
tert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate
CID 54773255
5-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2778960
2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine
CID 117128425
3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbaldehyde
CID 62111840
(Z)-3-[5-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-N'-[3-(trifluoromethyl)phenyl]prop-2-enimidamide
CID 143479803

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-cyclopropyl-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enimidamide?
The IUPAC name of (Z)-N'-cyclopropyl-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enimidamide (CID 162550270) is (Z)-N'-cyclopropyl-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enimidamide.
What is the SMILES notation for (Z)-N'-cyclopropyl-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enimidamide?
The canonical SMILES for (Z)-N'-cyclopropyl-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enimidamide is NC(/C=C\c1nc(-c2cccc(C(F)(F)F)c2)n[nH]1)=N/C1CC1.
What is the InChIKey of (Z)-N'-cyclopropyl-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enimidamide?
The InChIKey is JLYVPSQNDYAZRB-SREVYHEPSA-N. The full InChI is InChI=1S/C15H14F3N5/c16-15(17,18)10-3-1-2-9(8-10)14-21-13(22-23-14)7-6-12(19)20-11-4-5-11/h1-3,6-8,11H,4-5H2,(H2,19,20)(H,21,22,23)/b7-6-.
What are the key properties of (Z)-N'-cyclopropyl-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enimidamide?
(Z)-N'-cyclopropyl-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enimidamide has a molecular weight of 321.31 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-cyclopropyl-3-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enimidamide is sourced from PubChem (CID 162550270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).