CID 131844925

C17H14BrN3NaO2S — CID 131844925

IUPAC—
SMILESO=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.[Na]
InChIInChI=1S/C17H14BrN3O2S.Na/c18-16-19-20-17(24-9-15(22)23)21(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,(H,22,23);
InChIKeyPMDOHKUQNFWVPM-UHFFFAOYSA-N
MW427.28 g/mol
LogP3.86
Rot. Bonds5

About CID 131844925

CID 131844925 (PubChem CID 131844925) has the molecular formula C17H14BrN3NaO2S and a molecular weight of 427.28 g/mol.

Molecular Properties

Compound NameCID 131844925
PubChem CID131844925
Molecular FormulaC17H14BrN3NaO2S
Molecular Weight427.28 g/mol
Exact Mass425.99
IUPAC Name—
SMILESO=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.[Na]
InChIInChI=1S/C17H14BrN3O2S.Na/c18-16-19-20-17(24-9-15(22)23)21(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,(H,22,23);
InChIKeyPMDOHKUQNFWVPM-UHFFFAOYSA-N
XLogP3.86
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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bromo 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
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5-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-4-oxopentanoic acid
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bis(2-[[5-bromo-4-(2-chloro-4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);methane
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2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide
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2-[[5-bromo-4-(7-cyclopropyl-1a,7b-dihydronaphtho[1,2-b]oxiren-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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2-[[5-bromo-4-(4-butan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 59763691
calcium;potassium;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate;tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid);hydride;piperazine
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Frequently Asked Questions

What is the IUPAC name of CID 131844925?
The IUPAC name of CID 131844925 (CID 131844925) is not available.
What is the SMILES notation for CID 131844925?
The canonical SMILES for CID 131844925 is O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.[Na].
What is the InChIKey of CID 131844925?
The InChIKey is PMDOHKUQNFWVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2S.Na/c18-16-19-20-17(24-9-15(22)23)21(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,(H,22,23);.
What are the key properties of CID 131844925?
CID 131844925 has a molecular weight of 427.28 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131844925 is sourced from PubChem (CID 131844925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).