2-[[5-(2-chloro-5-hydroxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C13H14ClN3O3S — CID 106502417

IUPAC2-[[5-(2-chloro-5-hydroxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1-c1cc(O)ccc1Cl
InChIInChI=1S/C13H14ClN3O3S/c1-2-5-17-12(9-6-8(18)3-4-10(9)14)15-16-13(17)21-7-11(19)20/h3-4,6,18H,2,5,7H2,1H3,(H,19,20)
InChIKeyKITMZLPGRXPCEB-UHFFFAOYSA-N
MW327.79 g/mol
LogP2.89
Rot. Bonds6

About 2-[[5-(2-chloro-5-hydroxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(2-chloro-5-hydroxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 106502417) has the molecular formula C13H14ClN3O3S and a molecular weight of 327.79 g/mol. Its IUPAC name is 2-[[5-(2-chloro-5-hydroxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-chloro-5-hydroxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID106502417
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name2-[[5-(2-chloro-5-hydroxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1-c1cc(O)ccc1Cl
InChIInChI=1S/C13H14ClN3O3S/c1-2-5-17-12(9-6-8(18)3-4-10(9)14)15-16-13(17)21-7-11(19)20/h3-4,6,18H,2,5,7H2,1H3,(H,19,20)
InChIKeyKITMZLPGRXPCEB-UHFFFAOYSA-N
XLogP2.89
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2-chloro-5-hydroxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-(4-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392825
2-[[5-(3-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107097508
2-[[5-(2-chloro-4-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392740
2-[[5-(2-bromophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392815
2-[[5-(2,3-difluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392828
2-[[5-(2,5-dibromothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107963293
2-[[5-(5-methyl-1H-pyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392753
2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391863
2-[[5-(3,5-difluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392773
2-[[5-(3-ethyl-1-methylpyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102810809
2-[[5-(3-bromo-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107954393
2-[[5-(2,4-dihydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136903959

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chloro-5-hydroxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-chloro-5-hydroxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 106502417) is 2-[[5-(2-chloro-5-hydroxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-chloro-5-hydroxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-chloro-5-hydroxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCn1c(SCC(=O)O)nnc1-c1cc(O)ccc1Cl.
What is the InChIKey of 2-[[5-(2-chloro-5-hydroxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KITMZLPGRXPCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S/c1-2-5-17-12(9-6-8(18)3-4-10(9)14)15-16-13(17)21-7-11(19)20/h3-4,6,18H,2,5,7H2,1H3,(H,19,20).
What are the key properties of 2-[[5-(2-chloro-5-hydroxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-chloro-5-hydroxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 327.79 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chloro-5-hydroxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 106502417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).