2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H17N3O2S — CID 29075244

IUPAC2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)Cn1c(SCC(=O)O)nnc1-c1ccccc1
InChIInChI=1S/C14H17N3O2S/c1-10(2)8-17-13(11-6-4-3-5-7-11)15-16-14(17)20-9-12(18)19/h3-7,10H,8-9H2,1-2H3,(H,18,19)
InChIKeyDFXYLTNTHLYKJP-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.78
Rot. Bonds6

About 2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29075244) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29075244
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)Cn1c(SCC(=O)O)nnc1-c1ccccc1
InChIInChI=1S/C14H17N3O2S/c1-10(2)8-17-13(11-6-4-3-5-7-11)15-16-14(17)20-9-12(18)19/h3-7,10H,8-9H2,1-2H3,(H,18,19)
InChIKeyDFXYLTNTHLYKJP-UHFFFAOYSA-N
XLogP2.78
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(2-methylpropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393237
N-(4-bromophenyl)-2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126100459
N-(2,5-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126102158
2-[[5-(3-methylfuran-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393135
2-[[5-(5-bromothiophen-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393174
2-[[4-(2-methylpropyl)-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393130
N-(3-chloro-2-methylphenyl)-2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126113005
2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43545709
2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075012
2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2611934
2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1005540
2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29075244) is 2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)Cn1c(SCC(=O)O)nnc1-c1ccccc1.
What is the InChIKey of 2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DFXYLTNTHLYKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-10(2)8-17-13(11-6-4-3-5-7-11)15-16-14(17)20-9-12(18)19/h3-7,10H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 291.38 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29075244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).