3-[1-(3-iodophenyl)-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole

C14H16IN3O — CID 176972823

IUPAC3-[1-(3-iodophenyl)-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole
SMILESCOC1CC(c2cccc(I)c2)(c2nncn2C)C1
InChIInChI=1S/C14H16IN3O/c1-18-9-16-17-13(18)14(7-12(8-14)19-2)10-4-3-5-11(15)6-10/h3-6,9,12H,7-8H2,1-2H3
InChIKeyDJVOSEURIQJCME-UHFFFAOYSA-N
MW369.21 g/mol
LogP2.51
Rot. Bonds3

About 3-[1-(3-iodophenyl)-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole

3-[1-(3-iodophenyl)-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole (PubChem CID 176972823) has the molecular formula C14H16IN3O and a molecular weight of 369.21 g/mol. Its IUPAC name is 3-[1-(3-iodophenyl)-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(3-iodophenyl)-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole
PubChem CID176972823
Molecular FormulaC14H16IN3O
Molecular Weight369.21 g/mol
Exact Mass369.03
IUPAC Name3-[1-(3-iodophenyl)-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole
SMILESCOC1CC(c2cccc(I)c2)(c2nncn2C)C1
InChIInChI=1S/C14H16IN3O/c1-18-9-16-17-13(18)14(7-12(8-14)19-2)10-4-3-5-11(15)6-10/h3-6,9,12H,7-8H2,1-2H3
InChIKeyDJVOSEURIQJCME-UHFFFAOYSA-N
XLogP2.51
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutan-1-ol
CID 167186273
3-[1-(3-bromophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
CID 168835245
6-[[[1-(methoxymethyl)cyclopropyl]amino]methyl]-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171510538
3-[1-(3-bromophenyl)-3-fluoro-3-methylcyclobutyl]-4-methyl-1,2,4-triazole
CID 167506209
[7-methoxy-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1,3-benzoxazol-5-yl]methanol
CID 167274457
methyl 2-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]butanoate
CID 168835242
4-methyl-3-(5-phenylspiro[2.3]hexan-5-yl)-1,2,4-triazole
CID 171623213
6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[1-(4-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethoxy)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171510468
tert-butyl N-[[7-(difluoromethyl)-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate
CID 171781418
2-[3-[3-(hydroxymethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 175574425
4-methyl-3-[3-(3-nitrophenyl)oxolan-3-yl]-1,2,4-triazole
CID 155435203
2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]imidazo[1,2-a]pyridine-8-carboxamide
CID 175924180

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-iodophenyl)-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[1-(3-iodophenyl)-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole (CID 176972823) is 3-[1-(3-iodophenyl)-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(3-iodophenyl)-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(3-iodophenyl)-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole is COC1CC(c2cccc(I)c2)(c2nncn2C)C1.
What is the InChIKey of 3-[1-(3-iodophenyl)-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole?
The InChIKey is DJVOSEURIQJCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3O/c1-18-9-16-17-13(18)14(7-12(8-14)19-2)10-4-3-5-11(15)6-10/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of 3-[1-(3-iodophenyl)-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole?
3-[1-(3-iodophenyl)-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole has a molecular weight of 369.21 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-iodophenyl)-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 176972823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).