4-[3-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-oxopropyl]benzenecarboximidamide

C20H20FN5O — CID 58192558

IUPAC4-[3-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)c2nnn(Cc3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C20H20FN5O/c1-13-19(24-25-26(13)12-15-4-9-17(21)10-5-15)18(27)11-6-14-2-7-16(8-3-14)20(22)23/h2-5,7-10H,6,11-12H2,1H3,(H3,22,23)
InChIKeySKEZAKDPDHYKBF-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.87
Rot. Bonds7

About 4-[3-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-oxopropyl]benzenecarboximidamide

4-[3-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-oxopropyl]benzenecarboximidamide (PubChem CID 58192558) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is 4-[3-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-oxopropyl]benzenecarboximidamide
PubChem CID58192558
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Name4-[3-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)c2nnn(Cc3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C20H20FN5O/c1-13-19(24-25-26(13)12-15-4-9-17(21)10-5-15)18(27)11-6-14-2-7-16(8-3-14)20(22)23/h2-5,7-10H,6,11-12H2,1H3,(H3,22,23)
InChIKeySKEZAKDPDHYKBF-UHFFFAOYSA-N
XLogP2.87
TPSA97.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.87
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 4-[3-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of 4-[3-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-oxopropyl]benzenecarboximidamide (CID 58192558) is 4-[3-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 4-[3-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 4-[3-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCC(=O)c2nnn(Cc3ccc(F)cc3)c2C)cc1.
What is the InChIKey of 4-[3-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-oxopropyl]benzenecarboximidamide?
The InChIKey is SKEZAKDPDHYKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O/c1-13-19(24-25-26(13)12-15-4-9-17(21)10-5-15)18(27)11-6-14-2-7-16(8-3-14)20(22)23/h2-5,7-10H,6,11-12H2,1H3,(H3,22,23).
What are the key properties of 4-[3-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-oxopropyl]benzenecarboximidamide?
4-[3-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-oxopropyl]benzenecarboximidamide has a molecular weight of 365.41 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 58192558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).