2-[[5-[(4-bromophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H16BrN3O2S — CID 115391883

IUPAC2-[[5-[(4-bromophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)n1c(Cc2ccc(Br)cc2)nnc1SCC(=O)O
InChIInChI=1S/C14H16BrN3O2S/c1-9(2)18-12(7-10-3-5-11(15)6-4-10)16-17-14(18)21-8-13(19)20/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyKIBNSXXTZHMEKV-UHFFFAOYSA-N
MW370.27 g/mol
LogP3.39
Rot. Bonds6

About 2-[[5-[(4-bromophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[(4-bromophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115391883) has the molecular formula C14H16BrN3O2S and a molecular weight of 370.27 g/mol. Its IUPAC name is 2-[[5-[(4-bromophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(4-bromophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115391883
Molecular FormulaC14H16BrN3O2S
Molecular Weight370.27 g/mol
Exact Mass369.01
IUPAC Name2-[[5-[(4-bromophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)n1c(Cc2ccc(Br)cc2)nnc1SCC(=O)O
InChIInChI=1S/C14H16BrN3O2S/c1-9(2)18-12(7-10-3-5-11(15)6-4-10)16-17-14(18)21-8-13(19)20/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyKIBNSXXTZHMEKV-UHFFFAOYSA-N
XLogP3.39
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-[(4-bromophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[(4-methylphenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391898
N-(4-bromophenyl)-2-[(5-ethyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716828
2-[[4-(1-phenylethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 56701404
2-[[5-[2-(furan-2-yl)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391879
2-[[4-propan-2-yl-5-(propoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107939439
2-[[5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300836
2-[[5-(5-bromo-3-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391954
2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391912
2-[[5-(2,6-dihydroxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136813365
2-[[5-(4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71669098
2-[[4-(1-phenylethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149443
1-(4-bromophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2196128

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(4-bromophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115391883) is 2-[[5-[(4-bromophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(4-bromophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(4-bromophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)n1c(Cc2ccc(Br)cc2)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-[(4-bromophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KIBNSXXTZHMEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2S/c1-9(2)18-12(7-10-3-5-11(15)6-4-10)16-17-14(18)21-8-13(19)20/h3-6,9H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[[5-[(4-bromophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[(4-bromophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 370.27 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-bromophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115391883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).