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

C15H18ClN3O3S — CID 50978891

IUPAC2-[[4-(2-chlorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)OC(C)c1nnc(SCC(=O)O)n1-c1ccccc1Cl
InChIInChI=1S/C15H18ClN3O3S/c1-9(2)22-10(3)14-17-18-15(23-8-13(20)21)19(14)12-7-5-4-6-11(12)16/h4-7,9-10H,8H2,1-3H3,(H,20,21)
InChIKeyIZZIAIKLBWHYFD-UHFFFAOYSA-N
MW355.85 g/mol
LogP3.58
Rot. Bonds7

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

2-[[4-(2-chlorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 50978891) has the molecular formula C15H18ClN3O3S and a molecular weight of 355.85 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID50978891
Molecular FormulaC15H18ClN3O3S
Molecular Weight355.85 g/mol
Exact Mass355.08
IUPAC Name2-[[4-(2-chlorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)OC(C)c1nnc(SCC(=O)O)n1-c1ccccc1Cl
InChIInChI=1S/C15H18ClN3O3S/c1-9(2)22-10(3)14-17-18-15(23-8-13(20)21)19(14)12-7-5-4-6-11(12)16/h4-7,9-10H,8H2,1-3H3,(H,20,21)
InChIKeyIZZIAIKLBWHYFD-UHFFFAOYSA-N
XLogP3.58
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-(2-chlorophenyl)-5-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95215998
2-[[4-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075407
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-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075400
2-[[4-(2-bromophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075691
2-[[4-(2-chloro-4-iodophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107607153
2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337467
2-[[4-(2-chlorophenyl)-5-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 56716863
2-[[4-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 56702068
2-[[5-amino-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572602
2-[[5-amino-4-(2-bromo-3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103481639
2-[[5-[(1S)-1-methoxyethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95147754

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-chlorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 50978891) is 2-[[4-(2-chlorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-chlorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)OC(C)c1nnc(SCC(=O)O)n1-c1ccccc1Cl.
What is the InChIKey of 2-[[4-(2-chlorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is IZZIAIKLBWHYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3S/c1-9(2)22-10(3)14-17-18-15(23-8-13(20)21)19(14)12-7-5-4-6-11(12)16/h4-7,9-10H,8H2,1-3H3,(H,20,21).
What are the key properties of 2-[[4-(2-chlorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-chlorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 355.85 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 50978891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).