2-[[4-(2-chlorophenyl)-5-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C15H14ClN5O2S — CID 95215998

IUPAC2-[[4-(2-chlorophenyl)-5-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC[C@@H](c1nnc(SCC(=O)O)n1-c1ccccc1Cl)n1cccn1
InChIInChI=1S/C15H14ClN5O2S/c1-10(20-8-4-7-17-20)14-18-19-15(24-9-13(22)23)21(14)12-6-3-2-5-11(12)16/h2-8,10H,9H2,1H3,(H,22,23)/t10-/m0/s1
InChIKeyQVKJYHYDDCRXEZ-JTQLQIEISA-N
MW363.83 g/mol
LogP2.90
Rot. Bonds6

About 2-[[4-(2-chlorophenyl)-5-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(2-chlorophenyl)-5-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 95215998) has the molecular formula C15H14ClN5O2S and a molecular weight of 363.83 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)-5-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)-5-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID95215998
Molecular FormulaC15H14ClN5O2S
Molecular Weight363.83 g/mol
Exact Mass363.06
IUPAC Name2-[[4-(2-chlorophenyl)-5-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC[C@@H](c1nnc(SCC(=O)O)n1-c1ccccc1Cl)n1cccn1
InChIInChI=1S/C15H14ClN5O2S/c1-10(20-8-4-7-17-20)14-18-19-15(24-9-13(22)23)21(14)12-6-3-2-5-11(12)16/h2-8,10H,9H2,1H3,(H,22,23)/t10-/m0/s1
InChIKeyQVKJYHYDDCRXEZ-JTQLQIEISA-N
XLogP2.90
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(2-chlorophenyl)-5-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

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2-[[4-(2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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2-[1-(2,3-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
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2-[[4-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 56702068
2-[[5-propan-2-yl-4-(2-pyrazol-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61460794
2-[(5-pentan-3-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
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1-(1-pyrazol-1-ylethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)-5-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-chlorophenyl)-5-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 95215998) is 2-[[4-(2-chlorophenyl)-5-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)-5-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-chlorophenyl)-5-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is C[C@@H](c1nnc(SCC(=O)O)n1-c1ccccc1Cl)n1cccn1.
What is the InChIKey of 2-[[4-(2-chlorophenyl)-5-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QVKJYHYDDCRXEZ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14ClN5O2S/c1-10(20-8-4-7-17-20)14-18-19-15(24-9-13(22)23)21(14)12-6-3-2-5-11(12)16/h2-8,10H,9H2,1H3,(H,22,23)/t10-/m0/s1.
What are the key properties of 2-[[4-(2-chlorophenyl)-5-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-chlorophenyl)-5-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 363.83 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)-5-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 95215998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).