2-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]acetic acid

C12H13N3O3S — CID 63099264

IUPAC2-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCCSc2ncn[nH]2)cc1
InChIInChI=1S/C12H13N3O3S/c16-11(17)7-9-1-3-10(4-2-9)18-5-6-19-12-13-8-14-15-12/h1-4,8H,5-7H2,(H,16,17)(H,13,14,15)
InChIKeyJWTUYTQBGROEFA-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.60
Rot. Bonds7

About 2-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]acetic acid

2-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]acetic acid (PubChem CID 63099264) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]acetic acid
PubChem CID63099264
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCCSc2ncn[nH]2)cc1
InChIInChI=1S/C12H13N3O3S/c16-11(17)7-9-1-3-10(4-2-9)18-5-6-19-12-13-8-14-15-12/h1-4,8H,5-7H2,(H,16,17)(H,13,14,15)
InChIKeyJWTUYTQBGROEFA-UHFFFAOYSA-N
XLogP1.60
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(4-chlorophenoxy)ethylsulfanyl]phenyl]acetic acid
CID 64928357
2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]benzoic acid
CID 43532405
4-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzonitrile
CID 43289942
2-[4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]phenyl]acetic acid
CID 63097712
2-[4-(2-chloroethoxy)phenyl]acetic acid
CID 22615229
N-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 33048406
N'-(4-hexoxybenzoyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzohydrazide
CID 55370125
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079
N-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 5299638
2-[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]acetic acid
CID 82008841
5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid
CID 16782583
2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid
CID 79361796

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]acetic acid (CID 63099264) is 2-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]acetic acid is O=C(O)Cc1ccc(OCCSc2ncn[nH]2)cc1.
What is the InChIKey of 2-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]acetic acid?
The InChIKey is JWTUYTQBGROEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c16-11(17)7-9-1-3-10(4-2-9)18-5-6-19-12-13-8-14-15-12/h1-4,8H,5-7H2,(H,16,17)(H,13,14,15).
What are the key properties of 2-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]acetic acid?
2-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]acetic acid has a molecular weight of 279.32 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]acetic acid is sourced from PubChem (CID 63099264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).