3-(imidazol-1-ylmethyl)-5-(4-iodophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole

C19H16IN5O — CID 59799879

IUPAC3-(imidazol-1-ylmethyl)-5-(4-iodophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(Cn3ccnc3)nnc2-c2ccc(I)cc2)cc1
InChIInChI=1S/C19H16IN5O/c1-26-17-8-6-16(7-9-17)25-18(12-24-11-10-21-13-24)22-23-19(25)14-2-4-15(20)5-3-14/h2-11,13H,12H2,1H3
InChIKeyBCTUGXUGCNLOPD-UHFFFAOYSA-N
MW457.28 g/mol
LogP3.79
Rot. Bonds5

About 3-(imidazol-1-ylmethyl)-5-(4-iodophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole

3-(imidazol-1-ylmethyl)-5-(4-iodophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole (PubChem CID 59799879) has the molecular formula C19H16IN5O and a molecular weight of 457.28 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-5-(4-iodophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-5-(4-iodophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
PubChem CID59799879
Molecular FormulaC19H16IN5O
Molecular Weight457.28 g/mol
Exact Mass457.04
IUPAC Name3-(imidazol-1-ylmethyl)-5-(4-iodophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(Cn3ccnc3)nnc2-c2ccc(I)cc2)cc1
InChIInChI=1S/C19H16IN5O/c1-26-17-8-6-16(7-9-17)25-18(12-24-11-10-21-13-24)22-23-19(25)14-2-4-15(20)5-3-14/h2-11,13H,12H2,1H3
InChIKeyBCTUGXUGCNLOPD-UHFFFAOYSA-N
XLogP3.79
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-Disubstituted Pyrimidine 2g
CID 5329420
4-[3-(4-Imidazol-1-yl-phenoxy)-propyl]-pyridine
CID 44341260
3-(5-methyl-4-(4-(3-(piperidin-1-yl)propoxy)phenyl)-4H-1,2,4-triazol-3-yl)pyridine
CID 71712245
1-(4-Methoxy-phenyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
CID 16235770
2-[4-[4-(4-Methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
CID 11337030
2-methoxy-5-(3-methyl-5-(4-(o-tolyloxy)piperidin-1-yl)-4H-1,2,4-triazol-4-yl)pyridine
CID 11625088
2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-methyl-4-phenylimidazole
CID 24852226
2-Methoxy-5-[3-(methoxymethyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]pyridine
CID 44577937
5-[3-(4-Ethoxy-3-methylphenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 44579442
5-methyl-N-[4-(methyloxy)phenyl]-7-phenylimidazo[5,1-f][1,2,4]triazin-2-amine
CID 44589729
(S)-2-methoxy-5-(3-(methoxymethyl)-5-(3-(o-tolyloxy)pyrrolidin-1-yl)-4H-1,2,4-triazol-4-yl)pyridine
CID 46225082
15-Methoxy-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 46882266

Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-5-(4-iodophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-(imidazol-1-ylmethyl)-5-(4-iodophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole (CID 59799879) is 3-(imidazol-1-ylmethyl)-5-(4-iodophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-5-(4-iodophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-5-(4-iodophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole is COc1ccc(-n2c(Cn3ccnc3)nnc2-c2ccc(I)cc2)cc1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-5-(4-iodophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole?
The InChIKey is BCTUGXUGCNLOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16IN5O/c1-26-17-8-6-16(7-9-17)25-18(12-24-11-10-21-13-24)22-23-19(25)14-2-4-15(20)5-3-14/h2-11,13H,12H2,1H3.
What are the key properties of 3-(imidazol-1-ylmethyl)-5-(4-iodophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole?
3-(imidazol-1-ylmethyl)-5-(4-iodophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole has a molecular weight of 457.28 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-5-(4-iodophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 59799879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).