3-(2-chlorocyclohexa-2,4-dien-1-yl)-5-(3-fluoro-1-phenylcyclobutyl)-4-methyl-1,2,4-triazole;uranium

C19H18ClFN3U- — CID 163947383

IUPAC3-(2-chlorocyclohexa-2,4-dien-1-yl)-5-(3-fluoro-1-phenylcyclobutyl)-4-methyl-1,2,4-triazole;uranium
SMILESCn1c(C2CC=CC=C2Cl)nnc1C1(c2cc[c-]cc2)CC(F)C1.[U]
InChIInChI=1S/C19H18ClFN3.U/c1-24-17(15-9-5-6-10-16(15)20)22-23-18(24)19(11-14(21)12-19)13-7-3-2-4-8-13;/h3-8,10,14-15H,9,11-12H2,1H3;/q-1;
InChIKeyDOVFYARCIDKFES-UHFFFAOYSA-N
MW580.85 g/mol
LogP4.20
Rot. Bonds3

About 3-(2-chlorocyclohexa-2,4-dien-1-yl)-5-(3-fluoro-1-phenylcyclobutyl)-4-methyl-1,2,4-triazole;uranium

3-(2-chlorocyclohexa-2,4-dien-1-yl)-5-(3-fluoro-1-phenylcyclobutyl)-4-methyl-1,2,4-triazole;uranium (PubChem CID 163947383) has the molecular formula C19H18ClFN3U- and a molecular weight of 580.85 g/mol. Its IUPAC name is 3-(2-chlorocyclohexa-2,4-dien-1-yl)-5-(3-fluoro-1-phenylcyclobutyl)-4-methyl-1,2,4-triazole;uranium.

Molecular Properties

Compound Name3-(2-chlorocyclohexa-2,4-dien-1-yl)-5-(3-fluoro-1-phenylcyclobutyl)-4-methyl-1,2,4-triazole;uranium
PubChem CID163947383
Molecular FormulaC19H18ClFN3U-
Molecular Weight580.85 g/mol
Exact Mass580.17
IUPAC Name3-(2-chlorocyclohexa-2,4-dien-1-yl)-5-(3-fluoro-1-phenylcyclobutyl)-4-methyl-1,2,4-triazole;uranium
SMILESCn1c(C2CC=CC=C2Cl)nnc1C1(c2cc[c-]cc2)CC(F)C1.[U]
InChIInChI=1S/C19H18ClFN3.U/c1-24-17(15-9-5-6-10-16(15)20)22-23-18(24)19(11-14(21)12-19)13-7-3-2-4-8-13;/h3-8,10,14-15H,9,11-12H2,1H3;/q-1;
InChIKeyDOVFYARCIDKFES-UHFFFAOYSA-N
XLogP4.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.85
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3,4-Difluorocyclohexa-1,5-dien-1-yl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 149583058
3-[(E)-but-2-en-2-yl]-5-[1-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]cyclobutyl]-4-methyl-1,2,4-triazole
CID 142840500
3-[1-(4-Chlorocyclohexa-1,5-dien-1-yl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840617
3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole;ethane;ethene;prop-1-ene
CID 143046816
3-[1-(4-Chlorocyclohexa-1,3-dien-1-yl)cyclobutyl]-4,5-dicyclopropyl-1,2,4-triazole
CID 163831456
3-(1-Cyclohexa-1,5-dien-1-yl-3-methylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 164164503
3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole
CID 143046817

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorocyclohexa-2,4-dien-1-yl)-5-(3-fluoro-1-phenylcyclobutyl)-4-methyl-1,2,4-triazole;uranium?
The IUPAC name of 3-(2-chlorocyclohexa-2,4-dien-1-yl)-5-(3-fluoro-1-phenylcyclobutyl)-4-methyl-1,2,4-triazole;uranium (CID 163947383) is 3-(2-chlorocyclohexa-2,4-dien-1-yl)-5-(3-fluoro-1-phenylcyclobutyl)-4-methyl-1,2,4-triazole;uranium.
What is the SMILES notation for 3-(2-chlorocyclohexa-2,4-dien-1-yl)-5-(3-fluoro-1-phenylcyclobutyl)-4-methyl-1,2,4-triazole;uranium?
The canonical SMILES for 3-(2-chlorocyclohexa-2,4-dien-1-yl)-5-(3-fluoro-1-phenylcyclobutyl)-4-methyl-1,2,4-triazole;uranium is Cn1c(C2CC=CC=C2Cl)nnc1C1(c2cc[c-]cc2)CC(F)C1.[U].
What is the InChIKey of 3-(2-chlorocyclohexa-2,4-dien-1-yl)-5-(3-fluoro-1-phenylcyclobutyl)-4-methyl-1,2,4-triazole;uranium?
The InChIKey is DOVFYARCIDKFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN3.U/c1-24-17(15-9-5-6-10-16(15)20)22-23-18(24)19(11-14(21)12-19)13-7-3-2-4-8-13;/h3-8,10,14-15H,9,11-12H2,1H3;/q-1;.
What are the key properties of 3-(2-chlorocyclohexa-2,4-dien-1-yl)-5-(3-fluoro-1-phenylcyclobutyl)-4-methyl-1,2,4-triazole;uranium?
3-(2-chlorocyclohexa-2,4-dien-1-yl)-5-(3-fluoro-1-phenylcyclobutyl)-4-methyl-1,2,4-triazole;uranium has a molecular weight of 580.85 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorocyclohexa-2,4-dien-1-yl)-5-(3-fluoro-1-phenylcyclobutyl)-4-methyl-1,2,4-triazole;uranium is sourced from PubChem (CID 163947383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).