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

C19H15F2N5O2 — CID 163606500

IUPAC(Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-(3,5-difluorophenyl)prop-2-enimidamide
SMILESNC(/C=C\c1n[nH]c(Cc2ccc3c(c2)OCO3)n1)=N\c1cc(F)cc(F)c1
InChIInChI=1S/C19H15F2N5O2/c20-12-7-13(21)9-14(8-12)23-17(22)3-4-18-24-19(26-25-18)6-11-1-2-15-16(5-11)28-10-27-15/h1-5,7-9H,6,10H2,(H2,22,23)(H,24,25,26)/b4-3-
InChIKeyHCGUQOJQDTWLNJ-ARJAWSKDSA-N
MW383.36 g/mol
LogP3.10
Rot. Bonds5

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

(Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-(3,5-difluorophenyl)prop-2-enimidamide (PubChem CID 163606500) has the molecular formula C19H15F2N5O2 and a molecular weight of 383.36 g/mol. Its IUPAC name is (Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-(3,5-difluorophenyl)prop-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-(3,5-difluorophenyl)prop-2-enimidamide
PubChem CID163606500
Molecular FormulaC19H15F2N5O2
Molecular Weight383.36 g/mol
Exact Mass383.12
IUPAC Name(Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-(3,5-difluorophenyl)prop-2-enimidamide
SMILESNC(/C=C\c1n[nH]c(Cc2ccc3c(c2)OCO3)n1)=N\c1cc(F)cc(F)c1
InChIInChI=1S/C19H15F2N5O2/c20-12-7-13(21)9-14(8-12)23-17(22)3-4-18-24-19(26-25-18)6-11-1-2-15-16(5-11)28-10-27-15/h1-5,7-9H,6,10H2,(H2,22,23)(H,24,25,26)/b4-3-
InChIKeyHCGUQOJQDTWLNJ-ARJAWSKDSA-N
XLogP3.10
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 53.10
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'-(3,5-difluorophenyl)prop-2-enimidamide?
The IUPAC name of (Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-(3,5-difluorophenyl)prop-2-enimidamide (CID 163606500) is (Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-(3,5-difluorophenyl)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'-(3,5-difluorophenyl)prop-2-enimidamide?
The canonical SMILES for (Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-(3,5-difluorophenyl)prop-2-enimidamide is NC(/C=C\c1n[nH]c(Cc2ccc3c(c2)OCO3)n1)=N\c1cc(F)cc(F)c1.
What is the InChIKey of (Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-(3,5-difluorophenyl)prop-2-enimidamide?
The InChIKey is HCGUQOJQDTWLNJ-ARJAWSKDSA-N. The full InChI is InChI=1S/C19H15F2N5O2/c20-12-7-13(21)9-14(8-12)23-17(22)3-4-18-24-19(26-25-18)6-11-1-2-15-16(5-11)28-10-27-15/h1-5,7-9H,6,10H2,(H2,22,23)(H,24,25,26)/b4-3-.
What are the key properties of (Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-(3,5-difluorophenyl)prop-2-enimidamide?
(Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-(3,5-difluorophenyl)prop-2-enimidamide has a molecular weight of 383.36 g/mol, XLogP of 3.10, 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'-(3,5-difluorophenyl)prop-2-enimidamide is sourced from PubChem (CID 163606500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).