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

C13H14ClN3O3S — CID 115391863

IUPAC2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOCCn1c(SCC(=O)O)nnc1-c1ccccc1Cl
InChIInChI=1S/C13H14ClN3O3S/c1-20-7-6-17-12(9-4-2-3-5-10(9)14)15-16-13(17)21-8-11(18)19/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyBMKMXDZBLOZZDQ-UHFFFAOYSA-N
MW327.79 g/mol
LogP2.42
Rot. Bonds7

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

2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115391863) has the molecular formula C13H14ClN3O3S and a molecular weight of 327.79 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115391863
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOCCn1c(SCC(=O)O)nnc1-c1ccccc1Cl
InChIInChI=1S/C13H14ClN3O3S/c1-20-7-6-17-12(9-4-2-3-5-10(9)14)15-16-13(17)21-8-11(18)19/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyBMKMXDZBLOZZDQ-UHFFFAOYSA-N
XLogP2.42
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(5-chlorofuran-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106688255
N-tert-butyl-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500867
1-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112774508
2-[[5-(3-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107097508
N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500854
2-[[5-(3-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391760
1-(4-benzylpiperidin-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16500901
N-(1-adamantyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500896
2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 24576919
N-[4-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide
CID 24576925
2-[[5-(5-ethylfuran-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391826
2-[[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 16500863

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115391863) is 2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COCCn1c(SCC(=O)O)nnc1-c1ccccc1Cl.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is BMKMXDZBLOZZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S/c1-20-7-6-17-12(9-4-2-3-5-10(9)14)15-16-13(17)21-8-11(18)19/h2-5H,6-8H2,1H3,(H,18,19).
What are the key properties of 2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 327.79 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115391863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).