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

C15H19N3O2S — CID 115391738

IUPAC2-[(5-pentan-3-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCC(CC)c1nnc(SCC(=O)O)n1-c1ccccc1
InChIInChI=1S/C15H19N3O2S/c1-3-11(4-2)14-16-17-15(21-10-13(19)20)18(14)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H,19,20)
InChIKeyQPCWYUBBZGLUGI-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.35
Rot. Bonds7

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

2-[(5-pentan-3-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 115391738) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[(5-pentan-3-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-pentan-3-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID115391738
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-[(5-pentan-3-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCC(CC)c1nnc(SCC(=O)O)n1-c1ccccc1
InChIInChI=1S/C15H19N3O2S/c1-3-11(4-2)14-16-17-15(21-10-13(19)20)18(14)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H,19,20)
InChIKeyQPCWYUBBZGLUGI-UHFFFAOYSA-N
XLogP3.35
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(5-pentan-3-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-[(1R)-1-methoxypropyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95122986
2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 39398041
2-[[5-(difluoromethyl)-4-(2-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 142784671
2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391720
2-[[5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391711
2-[[5-[(1S)-1-methoxyethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95147754
2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 56702198
2-[[5-[(1S)-1-propan-2-yloxyethyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95146865
2-[[4-(2-bromophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075691
2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 4675792
2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2161353
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869451

Frequently Asked Questions

What is the IUPAC name of 2-[(5-pentan-3-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-pentan-3-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 115391738) is 2-[(5-pentan-3-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-pentan-3-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-pentan-3-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is CCC(CC)c1nnc(SCC(=O)O)n1-c1ccccc1.
What is the InChIKey of 2-[(5-pentan-3-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is QPCWYUBBZGLUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-3-11(4-2)14-16-17-15(21-10-13(19)20)18(14)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[(5-pentan-3-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(5-pentan-3-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 305.40 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-pentan-3-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 115391738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).