2-[[5-bromo-4-(7-cyclopropyl-1a,7b-dihydronaphtho[1,2-b]oxiren-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C17H14BrN3O3S — CID 130381855

IUPAC2-[[5-bromo-4-(7-cyclopropyl-1a,7b-dihydronaphtho[1,2-b]oxiren-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2c1C=CC1OC21
InChIInChI=1S/C17H14BrN3O3S/c18-16-19-20-17(25-7-13(22)23)21(16)11-5-3-9(8-1-2-8)14-10(11)4-6-12-15(14)24-12/h3-6,8,12,15H,1-2,7H2,(H,22,23)
InChIKeyWVHPBROHYJMDGF-UHFFFAOYSA-N
MW420.29 g/mol
LogP3.55
Rot. Bonds5

About 2-[[5-bromo-4-(7-cyclopropyl-1a,7b-dihydronaphtho[1,2-b]oxiren-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-bromo-4-(7-cyclopropyl-1a,7b-dihydronaphtho[1,2-b]oxiren-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 130381855) has the molecular formula C17H14BrN3O3S and a molecular weight of 420.29 g/mol. Its IUPAC name is 2-[[5-bromo-4-(7-cyclopropyl-1a,7b-dihydronaphtho[1,2-b]oxiren-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-bromo-4-(7-cyclopropyl-1a,7b-dihydronaphtho[1,2-b]oxiren-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID130381855
Molecular FormulaC17H14BrN3O3S
Molecular Weight420.29 g/mol
Exact Mass418.99
IUPAC Name2-[[5-bromo-4-(7-cyclopropyl-1a,7b-dihydronaphtho[1,2-b]oxiren-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2c1C=CC1OC21
InChIInChI=1S/C17H14BrN3O3S/c18-16-19-20-17(25-7-13(22)23)21(16)11-5-3-9(8-1-2-8)14-10(11)4-6-12-15(14)24-12/h3-6,8,12,15H,1-2,7H2,(H,22,23)
InChIKeyWVHPBROHYJMDGF-UHFFFAOYSA-N
XLogP3.55
TPSA80.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

CID 131844925
CID 131844925
2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 59223210
bromo 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 91527510
bis(2-[[5-bromo-4-(2-chloro-4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);methane
CID 162139285
5-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-4-oxopentanoic acid
CID 58491004
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylsulfonylacetamide
CID 162671520
2-[[5-bromo-4-(5-cyclopropyl-4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 138538487
2-[[5-bromo-4-(8-cyclopropyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-cyclopropyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-cyclopropyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(1-phenyl-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 160535216
2-[[5-bromo-4-(4-butan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 139333780
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide
CID 162654187
CID 89085992
CID 89085992
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 143812695

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-(7-cyclopropyl-1a,7b-dihydronaphtho[1,2-b]oxiren-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-bromo-4-(7-cyclopropyl-1a,7b-dihydronaphtho[1,2-b]oxiren-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 130381855) is 2-[[5-bromo-4-(7-cyclopropyl-1a,7b-dihydronaphtho[1,2-b]oxiren-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-bromo-4-(7-cyclopropyl-1a,7b-dihydronaphtho[1,2-b]oxiren-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-bromo-4-(7-cyclopropyl-1a,7b-dihydronaphtho[1,2-b]oxiren-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2c1C=CC1OC21.
What is the InChIKey of 2-[[5-bromo-4-(7-cyclopropyl-1a,7b-dihydronaphtho[1,2-b]oxiren-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is WVHPBROHYJMDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3S/c18-16-19-20-17(25-7-13(22)23)21(16)11-5-3-9(8-1-2-8)14-10(11)4-6-12-15(14)24-12/h3-6,8,12,15H,1-2,7H2,(H,22,23).
What are the key properties of 2-[[5-bromo-4-(7-cyclopropyl-1a,7b-dihydronaphtho[1,2-b]oxiren-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-bromo-4-(7-cyclopropyl-1a,7b-dihydronaphtho[1,2-b]oxiren-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 420.29 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-4-(7-cyclopropyl-1a,7b-dihydronaphtho[1,2-b]oxiren-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 130381855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).