N'-[4-fluoro-2-[5-[2-(4-fluorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide

C19H17F2N5O — CID 176762092

IUPACN'-[4-fluoro-2-[5-[2-(4-fluorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide
SMILESCOc1cc(F)cc(-c2n[nH]c(C3CC3c3ccc(F)cc3)n2)c1/N=C/N
InChIInChI=1S/C19H17F2N5O/c1-27-16-7-12(21)6-15(17(16)23-9-22)19-24-18(25-26-19)14-8-13(14)10-2-4-11(20)5-3-10/h2-7,9,13-14H,8H2,1H3,(H2,22,23)(H,24,25,26)
InChIKeyZCCFLXUMMKXTKB-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.65
Rot. Bonds5

About N'-[4-fluoro-2-[5-[2-(4-fluorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide

N'-[4-fluoro-2-[5-[2-(4-fluorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide (PubChem CID 176762092) has the molecular formula C19H17F2N5O and a molecular weight of 369.38 g/mol. Its IUPAC name is N'-[4-fluoro-2-[5-[2-(4-fluorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide.

Molecular Properties

Compound NameN'-[4-fluoro-2-[5-[2-(4-fluorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide
PubChem CID176762092
Molecular FormulaC19H17F2N5O
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC NameN'-[4-fluoro-2-[5-[2-(4-fluorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide
SMILESCOc1cc(F)cc(-c2n[nH]c(C3CC3c3ccc(F)cc3)n2)c1/N=C/N
InChIInChI=1S/C19H17F2N5O/c1-27-16-7-12(21)6-15(17(16)23-9-22)19-24-18(25-26-19)14-8-13(14)10-2-4-11(20)5-3-10/h2-7,9,13-14H,8H2,1H3,(H2,22,23)(H,24,25,26)
InChIKeyZCCFLXUMMKXTKB-UHFFFAOYSA-N
XLogP3.65
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N'-[4-fluoro-2-[5-[2-(4-fluorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide?
The IUPAC name of N'-[4-fluoro-2-[5-[2-(4-fluorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide (CID 176762092) is N'-[4-fluoro-2-[5-[2-(4-fluorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide.
What is the SMILES notation for N'-[4-fluoro-2-[5-[2-(4-fluorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide?
The canonical SMILES for N'-[4-fluoro-2-[5-[2-(4-fluorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide is COc1cc(F)cc(-c2n[nH]c(C3CC3c3ccc(F)cc3)n2)c1/N=C/N.
What is the InChIKey of N'-[4-fluoro-2-[5-[2-(4-fluorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide?
The InChIKey is ZCCFLXUMMKXTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O/c1-27-16-7-12(21)6-15(17(16)23-9-22)19-24-18(25-26-19)14-8-13(14)10-2-4-11(20)5-3-10/h2-7,9,13-14H,8H2,1H3,(H2,22,23)(H,24,25,26).
What are the key properties of N'-[4-fluoro-2-[5-[2-(4-fluorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide?
N'-[4-fluoro-2-[5-[2-(4-fluorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide has a molecular weight of 369.38 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-fluoro-2-[5-[2-(4-fluorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide is sourced from PubChem (CID 176762092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).