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

C17H16FN7S — CID 123277926

IUPAC1-[(2-fluorophenyl)methyl]-N-methylidene-N'-propanimidoyl-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboximidamide
SMILES[H]/N=C(CC)/N=C(\N=C)c1nc(-c2nccs2)n(Cc2ccccc2F)n1
InChIInChI=1S/C17H16FN7S/c1-3-13(19)22-14(20-2)15-23-16(17-21-8-9-26-17)25(24-15)10-11-6-4-5-7-12(11)18/h4-9,19H,2-3,10H2,1H3/b19-13+,22-14-
InChIKeyDPZKGOXORPBPBZ-MEUPMUBXSA-N
MW369.43 g/mol
LogP3.42
Rot. Bonds5

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

1-[(2-fluorophenyl)methyl]-N-methylidene-N'-propanimidoyl-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboximidamide (PubChem CID 123277926) has the molecular formula C17H16FN7S and a molecular weight of 369.43 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-methylidene-N'-propanimidoyl-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboximidamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-methylidene-N'-propanimidoyl-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboximidamide
PubChem CID123277926
Molecular FormulaC17H16FN7S
Molecular Weight369.43 g/mol
Exact Mass369.12
IUPAC Name1-[(2-fluorophenyl)methyl]-N-methylidene-N'-propanimidoyl-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboximidamide
SMILES[H]/N=C(CC)/N=C(\N=C)c1nc(-c2nccs2)n(Cc2ccccc2F)n1
InChIInChI=1S/C17H16FN7S/c1-3-13(19)22-14(20-2)15-23-16(17-21-8-9-26-17)25(24-15)10-11-6-4-5-7-12(11)18/h4-9,19H,2-3,10H2,1H3/b19-13+,22-14-
InChIKeyDPZKGOXORPBPBZ-MEUPMUBXSA-N
XLogP3.42
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
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'-propanimidoyl-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboximidamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-methylidene-N'-propanimidoyl-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboximidamide (CID 123277926) is 1-[(2-fluorophenyl)methyl]-N-methylidene-N'-propanimidoyl-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboximidamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-methylidene-N'-propanimidoyl-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboximidamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-methylidene-N'-propanimidoyl-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboximidamide is [H]/N=C(CC)/N=C(\N=C)c1nc(-c2nccs2)n(Cc2ccccc2F)n1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-methylidene-N'-propanimidoyl-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboximidamide?
The InChIKey is DPZKGOXORPBPBZ-MEUPMUBXSA-N. The full InChI is InChI=1S/C17H16FN7S/c1-3-13(19)22-14(20-2)15-23-16(17-21-8-9-26-17)25(24-15)10-11-6-4-5-7-12(11)18/h4-9,19H,2-3,10H2,1H3/b19-13+,22-14-.
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-methylidene-N'-propanimidoyl-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboximidamide?
1-[(2-fluorophenyl)methyl]-N-methylidene-N'-propanimidoyl-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboximidamide has a molecular weight of 369.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-methylidene-N'-propanimidoyl-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboximidamide is sourced from PubChem (CID 123277926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).