3-[[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylmethyl]-5-cyclopropyl-4-methyl-1,2,4-triazole

C18H20BrN5S — CID 138038373

IUPAC3-[[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylmethyl]-5-cyclopropyl-4-methyl-1,2,4-triazole
SMILESCCn1c(-c2ccc(Br)cc2)cnc1SCc1nnc(C2CC2)n1C
InChIInChI=1S/C18H20BrN5S/c1-3-24-15(12-6-8-14(19)9-7-12)10-20-18(24)25-11-16-21-22-17(23(16)2)13-4-5-13/h6-10,13H,3-5,11H2,1-2H3
InChIKeyUWDJFJVVFMDOJQ-UHFFFAOYSA-N
MW418.36 g/mol
LogP4.63
Rot. Bonds6

About 3-[[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylmethyl]-5-cyclopropyl-4-methyl-1,2,4-triazole

3-[[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylmethyl]-5-cyclopropyl-4-methyl-1,2,4-triazole (PubChem CID 138038373) has the molecular formula C18H20BrN5S and a molecular weight of 418.36 g/mol. Its IUPAC name is 3-[[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylmethyl]-5-cyclopropyl-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylmethyl]-5-cyclopropyl-4-methyl-1,2,4-triazole
PubChem CID138038373
Molecular FormulaC18H20BrN5S
Molecular Weight418.36 g/mol
Exact Mass417.06
IUPAC Name3-[[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylmethyl]-5-cyclopropyl-4-methyl-1,2,4-triazole
SMILESCCn1c(-c2ccc(Br)cc2)cnc1SCc1nnc(C2CC2)n1C
InChIInChI=1S/C18H20BrN5S/c1-3-24-15(12-6-8-14(19)9-7-12)10-20-18(24)25-11-16-21-22-17(23(16)2)13-4-5-13/h6-10,13H,3-5,11H2,1-2H3
InChIKeyUWDJFJVVFMDOJQ-UHFFFAOYSA-N
XLogP4.63
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylmethyl]-5-cyclopropyl-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylmethyl]-5-cyclopropyl-4-methyl-1,2,4-triazole (CID 138038373) is 3-[[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylmethyl]-5-cyclopropyl-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylmethyl]-5-cyclopropyl-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylmethyl]-5-cyclopropyl-4-methyl-1,2,4-triazole is CCn1c(-c2ccc(Br)cc2)cnc1SCc1nnc(C2CC2)n1C.
What is the InChIKey of 3-[[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylmethyl]-5-cyclopropyl-4-methyl-1,2,4-triazole?
The InChIKey is UWDJFJVVFMDOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5S/c1-3-24-15(12-6-8-14(19)9-7-12)10-20-18(24)25-11-16-21-22-17(23(16)2)13-4-5-13/h6-10,13H,3-5,11H2,1-2H3.
What are the key properties of 3-[[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylmethyl]-5-cyclopropyl-4-methyl-1,2,4-triazole?
3-[[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylmethyl]-5-cyclopropyl-4-methyl-1,2,4-triazole has a molecular weight of 418.36 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylmethyl]-5-cyclopropyl-4-methyl-1,2,4-triazole is sourced from PubChem (CID 138038373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).