bis(2-[[5-bromo-4-(2-chloro-4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);methane

C35H30Br2Cl2N6O4S2 — CID 162139285

IUPACbis(2-[[5-bromo-4-(2-chloro-4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);methane
SMILESC.O=C(O)CSc1nnc(Br)n1-c1c(Cl)cc(C2CC2)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1c(Cl)cc(C2CC2)c2ccccc12
InChIInChI=1S/2C17H13BrClN3O2S.CH4/c2*18-16-20-21-17(25-8-14(23)24)22(16)15-11-4-2-1-3-10(11)12(7-13(15)19)9-5-6-9;/h2*1-4,7,9H,5-6,8H2,(H,23,24);1H4
InChIKeyZJSCSRVIZBZHQU-UHFFFAOYSA-N
MW893.51 g/mol
LogP10.42
Rot. Bonds10

About bis(2-[[5-bromo-4-(2-chloro-4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);methane

bis(2-[[5-bromo-4-(2-chloro-4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);methane (PubChem CID 162139285) has the molecular formula C35H30Br2Cl2N6O4S2 and a molecular weight of 893.51 g/mol. Its IUPAC name is bis(2-[[5-bromo-4-(2-chloro-4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);methane.

Molecular Properties

Compound Namebis(2-[[5-bromo-4-(2-chloro-4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);methane
PubChem CID162139285
Molecular FormulaC35H30Br2Cl2N6O4S2
Molecular Weight893.51 g/mol
Exact Mass889.95
IUPAC Namebis(2-[[5-bromo-4-(2-chloro-4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);methane
SMILESC.O=C(O)CSc1nnc(Br)n1-c1c(Cl)cc(C2CC2)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1c(Cl)cc(C2CC2)c2ccccc12
InChIInChI=1S/2C17H13BrClN3O2S.CH4/c2*18-16-20-21-17(25-8-14(23)24)22(16)15-11-4-2-1-3-10(11)12(7-13(15)19)9-5-6-9;/h2*1-4,7,9H,5-6,8H2,(H,23,24);1H4
InChIKeyZJSCSRVIZBZHQU-UHFFFAOYSA-N
XLogP10.42
TPSA136.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.51
LogP ≤ 510.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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
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-(7-cyclopropyl-1a,7b-dihydronaphtho[1,2-b]oxiren-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 130381855
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-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylsulfonylacetamide
CID 162671520
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713
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
2-[[5-methyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074919
CID 89085992
CID 89085992

Frequently Asked Questions

What is the IUPAC name of bis(2-[[5-bromo-4-(2-chloro-4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);methane?
The IUPAC name of bis(2-[[5-bromo-4-(2-chloro-4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);methane (CID 162139285) is bis(2-[[5-bromo-4-(2-chloro-4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);methane.
What is the SMILES notation for bis(2-[[5-bromo-4-(2-chloro-4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);methane?
The canonical SMILES for bis(2-[[5-bromo-4-(2-chloro-4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);methane is C.O=C(O)CSc1nnc(Br)n1-c1c(Cl)cc(C2CC2)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1c(Cl)cc(C2CC2)c2ccccc12.
What is the InChIKey of bis(2-[[5-bromo-4-(2-chloro-4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);methane?
The InChIKey is ZJSCSRVIZBZHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H13BrClN3O2S.CH4/c2*18-16-20-21-17(25-8-14(23)24)22(16)15-11-4-2-1-3-10(11)12(7-13(15)19)9-5-6-9;/h2*1-4,7,9H,5-6,8H2,(H,23,24);1H4.
What are the key properties of bis(2-[[5-bromo-4-(2-chloro-4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);methane?
bis(2-[[5-bromo-4-(2-chloro-4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);methane has a molecular weight of 893.51 g/mol, XLogP of 10.42, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[5-bromo-4-(2-chloro-4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);methane is sourced from PubChem (CID 162139285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).