CID 89085992

C17H13B2N3O2S — CID 89085992

IUPAC—
SMILES[B]OC(=O)CSc1nnc([B])n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C17H13B2N3O2S/c18-16-20-21-17(25-9-15(23)24-19)22(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2
InChIKeyWFAFAZBBWYQWNB-UHFFFAOYSA-N
MW345.00 g/mol
LogP1.81
Rot. Bonds5

About CID 89085992

CID 89085992 (PubChem CID 89085992) has the molecular formula C17H13B2N3O2S and a molecular weight of 345.00 g/mol.

Molecular Properties

Compound NameCID 89085992
PubChem CID89085992
Molecular FormulaC17H13B2N3O2S
Molecular Weight345.00 g/mol
Exact Mass345.09
IUPAC Name—
SMILES[B]OC(=O)CSc1nnc([B])n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C17H13B2N3O2S/c18-16-20-21-17(25-9-15(23)24-19)22(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2
InChIKeyWFAFAZBBWYQWNB-UHFFFAOYSA-N
XLogP1.81
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.00
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bromo 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 91527510
methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 59763691
CID 131844925
CID 131844925
2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 59223210
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
4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;deuterium monohydride;methane;methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl propanoate
CID 160539210
2-[[5-benzyl-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxopropyl)acetamide
CID 90726939
ethyl 2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetate
CID 134241841
ethyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 161149873
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide
CID 162654187
[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 CID 89085992?
The IUPAC name of CID 89085992 (CID 89085992) is not available.
What is the SMILES notation for CID 89085992?
The canonical SMILES for CID 89085992 is [B]OC(=O)CSc1nnc([B])n1-c1ccc(C2CC2)c2ccccc12.
What is the InChIKey of CID 89085992?
The InChIKey is WFAFAZBBWYQWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13B2N3O2S/c18-16-20-21-17(25-9-15(23)24-19)22(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2.
What are the key properties of CID 89085992?
CID 89085992 has a molecular weight of 345.00 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89085992 is sourced from PubChem (CID 89085992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).