1-[(2-fluorophenyl)methyl]-N-methylidene-N'-prop-1-enyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboximidamide

C17H15FN6S — CID 123266431

IUPAC1-[(2-fluorophenyl)methyl]-N-methylidene-N'-prop-1-enyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboximidamide
SMILESC=N/C(=N\C=CC)c1nc(-c2cscn2)n(Cc2ccccc2F)n1
InChIInChI=1S/C17H15FN6S/c1-3-8-20-15(19-2)16-22-17(14-10-25-11-21-14)24(23-16)9-12-6-4-5-7-13(12)18/h3-8,10-11H,2,9H2,1H3/b8-3?,20-15-
InChIKeyJNHZDNUZHPBXMG-RYWIKFNSSA-N
MW354.41 g/mol
LogP3.57
Rot. Bonds5

About 1-[(2-fluorophenyl)methyl]-N-methylidene-N'-prop-1-enyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboximidamide

1-[(2-fluorophenyl)methyl]-N-methylidene-N'-prop-1-enyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboximidamide (PubChem CID 123266431) has the molecular formula C17H15FN6S and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-methylidene-N'-prop-1-enyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboximidamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-methylidene-N'-prop-1-enyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboximidamide
PubChem CID123266431
Molecular FormulaC17H15FN6S
Molecular Weight354.41 g/mol
Exact Mass354.11
IUPAC Name1-[(2-fluorophenyl)methyl]-N-methylidene-N'-prop-1-enyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboximidamide
SMILESC=N/C(=N\C=CC)c1nc(-c2cscn2)n(Cc2ccccc2F)n1
InChIInChI=1S/C17H15FN6S/c1-3-8-20-15(19-2)16-22-17(14-10-25-11-21-14)24(23-16)9-12-6-4-5-7-13(12)18/h3-8,10-11H,2,9H2,1H3/b8-3?,20-15-
InChIKeyJNHZDNUZHPBXMG-RYWIKFNSSA-N
XLogP3.57
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[(2-fluorophenyl)methyl]-N-methylidene-N'-prop-1-enyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboximidamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-methylidene-N'-prop-1-enyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboximidamide (CID 123266431) is 1-[(2-fluorophenyl)methyl]-N-methylidene-N'-prop-1-enyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboximidamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-methylidene-N'-prop-1-enyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboximidamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-methylidene-N'-prop-1-enyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboximidamide is C=N/C(=N\C=CC)c1nc(-c2cscn2)n(Cc2ccccc2F)n1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-methylidene-N'-prop-1-enyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboximidamide?
The InChIKey is JNHZDNUZHPBXMG-RYWIKFNSSA-N. The full InChI is InChI=1S/C17H15FN6S/c1-3-8-20-15(19-2)16-22-17(14-10-25-11-21-14)24(23-16)9-12-6-4-5-7-13(12)18/h3-8,10-11H,2,9H2,1H3/b8-3?,20-15-.
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-methylidene-N'-prop-1-enyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboximidamide?
1-[(2-fluorophenyl)methyl]-N-methylidene-N'-prop-1-enyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboximidamide has a molecular weight of 354.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-methylidene-N'-prop-1-enyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboximidamide is sourced from PubChem (CID 123266431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).