1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-(imino-λ3-iodanyl)ethanone

C16H14FIN6O — CID 144712616

IUPAC1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-(imino-λ3-iodanyl)ethanone
SMILES[H]/N=I/CC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C16H14FIN6O/c17-13-5-3-11(4-6-13)9-21-16-22-15(12-2-1-7-20-10-12)23-24(16)14(25)8-18-19/h1-7,10,19H,8-9H2,(H,21,22,23)
InChIKeyBMHMYNFQGCOREW-UHFFFAOYSA-N
MW452.23 g/mol
LogP3.46
Rot. Bonds6

About 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-(imino-λ3-iodanyl)ethanone

1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-(imino-λ3-iodanyl)ethanone (PubChem CID 144712616) has the molecular formula C16H14FIN6O and a molecular weight of 452.23 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-(imino-λ3-iodanyl)ethanone.

Molecular Properties

Compound Name1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-(imino-λ3-iodanyl)ethanone
PubChem CID144712616
Molecular FormulaC16H14FIN6O
Molecular Weight452.23 g/mol
Exact Mass452.03
IUPAC Name1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-(imino-λ3-iodanyl)ethanone
SMILES[H]/N=I/CC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C16H14FIN6O/c17-13-5-3-11(4-6-13)9-21-16-22-15(12-2-1-7-20-10-12)23-24(16)14(25)8-18-19/h1-7,10,19H,8-9H2,(H,21,22,23)
InChIKeyBMHMYNFQGCOREW-UHFFFAOYSA-N
XLogP3.46
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.23
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]but-3-en-1-one
CID 163484530
[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3432212
2-(4-chlorophenoxy)-1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
CID 3504038
5-[(4-fluorophenyl)methylamino]-N-phenyl-3-pyridin-3-yl-1,2,4-triazole-1-carboxamide
CID 142770533
(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
CID 2979853
2-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-1-phenylethanone
CID 53492673
1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
CID 22332243
2-(4-chlorophenyl)-1-[5-[(4-methylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
CID 7337546
2-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine
CID 3652908
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3922831
[5-[(4-chlorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-cyclopropylmethanone
CID 6501108
(4-fluorophenyl)-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
CID 4617702

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-(imino-λ3-iodanyl)ethanone?
The IUPAC name of 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-(imino-λ3-iodanyl)ethanone (CID 144712616) is 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-(imino-λ3-iodanyl)ethanone.
What is the SMILES notation for 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-(imino-λ3-iodanyl)ethanone?
The canonical SMILES for 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-(imino-λ3-iodanyl)ethanone is [H]/N=I/CC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1.
What is the InChIKey of 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-(imino-λ3-iodanyl)ethanone?
The InChIKey is BMHMYNFQGCOREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FIN6O/c17-13-5-3-11(4-6-13)9-21-16-22-15(12-2-1-7-20-10-12)23-24(16)14(25)8-18-19/h1-7,10,19H,8-9H2,(H,21,22,23).
What are the key properties of 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-(imino-λ3-iodanyl)ethanone?
1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-(imino-λ3-iodanyl)ethanone has a molecular weight of 452.23 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-(imino-λ3-iodanyl)ethanone is sourced from PubChem (CID 144712616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).