2-[[4-(5-bromo-2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C13H13BrClN3O2S — CID 62908213

IUPAC2-[[4-(5-bromo-2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1-c1cc(Br)ccc1Cl
InChIInChI=1S/C13H13BrClN3O2S/c1-2-3-11-16-17-13(21-7-12(19)20)18(11)10-6-8(14)4-5-9(10)15/h4-6H,2-3,7H2,1H3,(H,19,20)
InChIKeySKMJZCYOTCDKLG-UHFFFAOYSA-N
MW390.69 g/mol
LogP3.81
Rot. Bonds6

About 2-[[4-(5-bromo-2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(5-bromo-2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62908213) has the molecular formula C13H13BrClN3O2S and a molecular weight of 390.69 g/mol. Its IUPAC name is 2-[[4-(5-bromo-2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(5-bromo-2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62908213
Molecular FormulaC13H13BrClN3O2S
Molecular Weight390.69 g/mol
Exact Mass388.96
IUPAC Name2-[[4-(5-bromo-2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1-c1cc(Br)ccc1Cl
InChIInChI=1S/C13H13BrClN3O2S/c1-2-3-11-16-17-13(21-7-12(19)20)18(11)10-6-8(14)4-5-9(10)15/h4-6H,2-3,7H2,1H3,(H,19,20)
InChIKeySKMJZCYOTCDKLG-UHFFFAOYSA-N
XLogP3.81
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.69
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075400
2-[[4-(2-bromophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075694
2-[[4-(5-bromo-2-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43555900
2-[1-(5-bromo-2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336656
2-[[4-(4-fluoro-2-methylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075093
2-[[4-(2-chloro-6-methylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 66251407
2-[[5-[(4-chlorophenoxy)methyl]-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 100818570
2-[[4-(5-chloro-2-methylphenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074175
2-[[4-(1-methylpyrazol-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79778206
2-[[4-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074434
2-[[4-(5-methyl-3-pyridinyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107585900
2-[[4-(4-bromo-2,5-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107613758

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-bromo-2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(5-bromo-2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62908213) is 2-[[4-(5-bromo-2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(5-bromo-2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(5-bromo-2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCc1nnc(SCC(=O)O)n1-c1cc(Br)ccc1Cl.
What is the InChIKey of 2-[[4-(5-bromo-2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is SKMJZCYOTCDKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O2S/c1-2-3-11-16-17-13(21-7-12(19)20)18(11)10-6-8(14)4-5-9(10)15/h4-6H,2-3,7H2,1H3,(H,19,20).
What are the key properties of 2-[[4-(5-bromo-2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(5-bromo-2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 390.69 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-bromo-2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62908213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).