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

C20H16F3N5O2 — CID 143479679

IUPAC(Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-[3-(trifluoromethyl)phenyl]prop-2-enimidamide
SMILESNC(/C=C\c1n[nH]c(Cc2ccc3c(c2)OCO3)n1)=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N5O2/c21-20(22,23)13-2-1-3-14(10-13)25-17(24)6-7-18-26-19(28-27-18)9-12-4-5-15-16(8-12)30-11-29-15/h1-8,10H,9,11H2,(H2,24,25)(H,26,27,28)/b7-6-
InChIKeyGDUCBJGJXFZJMU-SREVYHEPSA-N
MW415.38 g/mol
LogP3.85
Rot. Bonds5

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

(Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-[3-(trifluoromethyl)phenyl]prop-2-enimidamide (PubChem CID 143479679) has the molecular formula C20H16F3N5O2 and a molecular weight of 415.38 g/mol. Its IUPAC name is (Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-[3-(trifluoromethyl)phenyl]prop-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-[3-(trifluoromethyl)phenyl]prop-2-enimidamide
PubChem CID143479679
Molecular FormulaC20H16F3N5O2
Molecular Weight415.38 g/mol
Exact Mass415.13
IUPAC Name(Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-[3-(trifluoromethyl)phenyl]prop-2-enimidamide
SMILESNC(/C=C\c1n[nH]c(Cc2ccc3c(c2)OCO3)n1)=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N5O2/c21-20(22,23)13-2-1-3-14(10-13)25-17(24)6-7-18-26-19(28-27-18)9-12-4-5-15-16(8-12)30-11-29-15/h1-8,10H,9,11H2,(H2,24,25)(H,26,27,28)/b7-6-
InChIKeyGDUCBJGJXFZJMU-SREVYHEPSA-N
XLogP3.85
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-[3-(trifluoromethyl)phenyl]prop-2-enimidamide?
The IUPAC name of (Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-[3-(trifluoromethyl)phenyl]prop-2-enimidamide (CID 143479679) is (Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-[3-(trifluoromethyl)phenyl]prop-2-enimidamide.
What is the SMILES notation for (Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-[3-(trifluoromethyl)phenyl]prop-2-enimidamide?
The canonical SMILES for (Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-[3-(trifluoromethyl)phenyl]prop-2-enimidamide is NC(/C=C\c1n[nH]c(Cc2ccc3c(c2)OCO3)n1)=N\c1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-[3-(trifluoromethyl)phenyl]prop-2-enimidamide?
The InChIKey is GDUCBJGJXFZJMU-SREVYHEPSA-N. The full InChI is InChI=1S/C20H16F3N5O2/c21-20(22,23)13-2-1-3-14(10-13)25-17(24)6-7-18-26-19(28-27-18)9-12-4-5-15-16(8-12)30-11-29-15/h1-8,10H,9,11H2,(H2,24,25)(H,26,27,28)/b7-6-.
What are the key properties of (Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-[3-(trifluoromethyl)phenyl]prop-2-enimidamide?
(Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-[3-(trifluoromethyl)phenyl]prop-2-enimidamide has a molecular weight of 415.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-[3-(trifluoromethyl)phenyl]prop-2-enimidamide is sourced from PubChem (CID 143479679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).