4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluoro-N'-hydroxybenzenecarboximidamide

C25H24F2N6O — CID 91486720

IUPAC4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluoro-N'-hydroxybenzenecarboximidamide
SMILESCCc1cccc(N(Cc2nc(-c3ccccc3)nn2C)c2cc(F)c(C(N)=NO)cc2F)c1
InChIInChI=1S/C25H24F2N6O/c1-3-16-8-7-11-18(12-16)33(22-14-20(26)19(13-21(22)27)24(28)31-34)15-23-29-25(30-32(23)2)17-9-5-4-6-10-17/h4-14,34H,3,15H2,1-2H3,(H2,28,31)
InChIKeyDALDHONVVAYOFW-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.76
Rot. Bonds7

About 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluoro-N'-hydroxybenzenecarboximidamide

4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 91486720) has the molecular formula C25H24F2N6O and a molecular weight of 462.50 g/mol. Its IUPAC name is 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluoro-N'-hydroxybenzenecarboximidamide
PubChem CID91486720
Molecular FormulaC25H24F2N6O
Molecular Weight462.50 g/mol
Exact Mass462.20
IUPAC Name4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluoro-N'-hydroxybenzenecarboximidamide
SMILESCCc1cccc(N(Cc2nc(-c3ccccc3)nn2C)c2cc(F)c(C(N)=NO)cc2F)c1
InChIInChI=1S/C25H24F2N6O/c1-3-16-8-7-11-18(12-16)33(22-14-20(26)19(13-21(22)27)24(28)31-34)15-23-29-25(30-32(23)2)17-9-5-4-6-10-17/h4-14,34H,3,15H2,1-2H3,(H2,28,31)
InChIKeyDALDHONVVAYOFW-UHFFFAOYSA-N
XLogP4.76
TPSA92.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluoro-N'-hydroxybenzenecarboximidamide (CID 91486720) is 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluoro-N'-hydroxybenzenecarboximidamide is CCc1cccc(N(Cc2nc(-c3ccccc3)nn2C)c2cc(F)c(C(N)=NO)cc2F)c1.
What is the InChIKey of 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is DALDHONVVAYOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O/c1-3-16-8-7-11-18(12-16)33(22-14-20(26)19(13-21(22)27)24(28)31-34)15-23-29-25(30-32(23)2)17-9-5-4-6-10-17/h4-14,34H,3,15H2,1-2H3,(H2,28,31).
What are the key properties of 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluoro-N'-hydroxybenzenecarboximidamide?
4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 462.50 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 91486720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).