N-(2-fluoro-4-iodophenyl)-4-[4-(oxolan-3-ylmethyl)-1,5-dihydro-1,2,4-triazol-3-yl]pyridin-3-amine

C18H19FIN5O — CID 142697505

IUPACN-(2-fluoro-4-iodophenyl)-4-[4-(oxolan-3-ylmethyl)-1,5-dihydro-1,2,4-triazol-3-yl]pyridin-3-amine
SMILESFc1cc(I)ccc1Nc1cnccc1C1=NNCN1CC1CCOC1
InChIInChI=1S/C18H19FIN5O/c19-15-7-13(20)1-2-16(15)23-17-8-21-5-3-14(17)18-24-22-11-25(18)9-12-4-6-26-10-12/h1-3,5,7-8,12,22-23H,4,6,9-11H2
InChIKeyJJHMPXXBLVMJGY-UHFFFAOYSA-N
MW467.29 g/mol
LogP3.13
Rot. Bonds5

About N-(2-fluoro-4-iodophenyl)-4-[4-(oxolan-3-ylmethyl)-1,5-dihydro-1,2,4-triazol-3-yl]pyridin-3-amine

N-(2-fluoro-4-iodophenyl)-4-[4-(oxolan-3-ylmethyl)-1,5-dihydro-1,2,4-triazol-3-yl]pyridin-3-amine (PubChem CID 142697505) has the molecular formula C18H19FIN5O and a molecular weight of 467.29 g/mol. Its IUPAC name is N-(2-fluoro-4-iodophenyl)-4-[4-(oxolan-3-ylmethyl)-1,5-dihydro-1,2,4-triazol-3-yl]pyridin-3-amine.

Molecular Properties

Compound NameN-(2-fluoro-4-iodophenyl)-4-[4-(oxolan-3-ylmethyl)-1,5-dihydro-1,2,4-triazol-3-yl]pyridin-3-amine
PubChem CID142697505
Molecular FormulaC18H19FIN5O
Molecular Weight467.29 g/mol
Exact Mass467.06
IUPAC NameN-(2-fluoro-4-iodophenyl)-4-[4-(oxolan-3-ylmethyl)-1,5-dihydro-1,2,4-triazol-3-yl]pyridin-3-amine
SMILESFc1cc(I)ccc1Nc1cnccc1C1=NNCN1CC1CCOC1
InChIInChI=1S/C18H19FIN5O/c19-15-7-13(20)1-2-16(15)23-17-8-21-5-3-14(17)18-24-22-11-25(18)9-12-4-6-26-10-12/h1-3,5,7-8,12,22-23H,4,6,9-11H2
InChIKeyJJHMPXXBLVMJGY-UHFFFAOYSA-N
XLogP3.13
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluoro-4-iodoanilino)-N-morpholin-4-ylpyridine-4-carboxamide
CID 11575838
3-fluoro-N-(oxolan-3-ylmethyl)pyridin-4-amine
CID 130678795
3-(2-fluoro-4-iodoanilino)-N-[2-(oxan-2-yl)ethoxy]pyridine-4-carboxamide
CID 143220424
N-(2-fluoro-4-iodophenyl)-3-nitropyridin-4-amine
CID 69022484
ethyl 3-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxylate
CID 59026787
[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]thiourea
CID 59026765
4-fluoro-2-iodo-N-(oxolan-3-ylmethyl)aniline
CID 79769061
3-bromo-N-(oxolan-3-ylmethyl)pyridin-4-amine
CID 104776871
5-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-4-(2-morpholin-1-ium-4-ylethyl)-1,2,4-triazolidine-3-thione
CID 143567508
2-fluoro-N-(4-fluorophenyl)-4-iodoaniline
CID 174579692
N-(azetidin-3-yloxy)-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide
CID 25013799
3-(2-fluoro-4-iodoanilino)-N'-(4-methylphenyl)pyridine-4-carbohydrazide
CID 11532734

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-iodophenyl)-4-[4-(oxolan-3-ylmethyl)-1,5-dihydro-1,2,4-triazol-3-yl]pyridin-3-amine?
The IUPAC name of N-(2-fluoro-4-iodophenyl)-4-[4-(oxolan-3-ylmethyl)-1,5-dihydro-1,2,4-triazol-3-yl]pyridin-3-amine (CID 142697505) is N-(2-fluoro-4-iodophenyl)-4-[4-(oxolan-3-ylmethyl)-1,5-dihydro-1,2,4-triazol-3-yl]pyridin-3-amine.
What is the SMILES notation for N-(2-fluoro-4-iodophenyl)-4-[4-(oxolan-3-ylmethyl)-1,5-dihydro-1,2,4-triazol-3-yl]pyridin-3-amine?
The canonical SMILES for N-(2-fluoro-4-iodophenyl)-4-[4-(oxolan-3-ylmethyl)-1,5-dihydro-1,2,4-triazol-3-yl]pyridin-3-amine is Fc1cc(I)ccc1Nc1cnccc1C1=NNCN1CC1CCOC1.
What is the InChIKey of N-(2-fluoro-4-iodophenyl)-4-[4-(oxolan-3-ylmethyl)-1,5-dihydro-1,2,4-triazol-3-yl]pyridin-3-amine?
The InChIKey is JJHMPXXBLVMJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FIN5O/c19-15-7-13(20)1-2-16(15)23-17-8-21-5-3-14(17)18-24-22-11-25(18)9-12-4-6-26-10-12/h1-3,5,7-8,12,22-23H,4,6,9-11H2.
What are the key properties of N-(2-fluoro-4-iodophenyl)-4-[4-(oxolan-3-ylmethyl)-1,5-dihydro-1,2,4-triazol-3-yl]pyridin-3-amine?
N-(2-fluoro-4-iodophenyl)-4-[4-(oxolan-3-ylmethyl)-1,5-dihydro-1,2,4-triazol-3-yl]pyridin-3-amine has a molecular weight of 467.29 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-iodophenyl)-4-[4-(oxolan-3-ylmethyl)-1,5-dihydro-1,2,4-triazol-3-yl]pyridin-3-amine is sourced from PubChem (CID 142697505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).