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

C11H7ClN4O2S — CID 43348171

IUPAC2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESN#Cc1ccc(-n2cnnc2SCC(=O)O)cc1Cl
InChIInChI=1S/C11H7ClN4O2S/c12-9-3-8(2-1-7(9)4-13)16-6-14-15-11(16)19-5-10(17)18/h1-3,6H,5H2,(H,17,18)
InChIKeyZSYFUFZIZYYYGL-UHFFFAOYSA-N
MW294.72 g/mol
LogP1.97
Rot. Bonds4

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

2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43348171) has the molecular formula C11H7ClN4O2S and a molecular weight of 294.72 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43348171
Molecular FormulaC11H7ClN4O2S
Molecular Weight294.72 g/mol
Exact Mass294.00
IUPAC Name2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESN#Cc1ccc(-n2cnnc2SCC(=O)O)cc1Cl
InChIInChI=1S/C11H7ClN4O2S/c12-9-3-8(2-1-7(9)4-13)16-6-14-15-11(16)19-5-10(17)18/h1-3,6H,5H2,(H,17,18)
InChIKeyZSYFUFZIZYYYGL-UHFFFAOYSA-N
XLogP1.97
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.72
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107791488
2-[[4-(4-carbamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065086
2-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065326
2-[[4-(6-bromonaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 81266814
2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid
CID 107791452
2-[[4-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64854975
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide
CID 24666894
(1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55488280
4-chloro-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 18284797
N-(3-chloro-4-cyanophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675538
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 40583205
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylpentyl)acetamide
CID 33077316

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43348171) is 2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is N#Cc1ccc(-n2cnnc2SCC(=O)O)cc1Cl.
What is the InChIKey of 2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZSYFUFZIZYYYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4O2S/c12-9-3-8(2-1-7(9)4-13)16-6-14-15-11(16)19-5-10(17)18/h1-3,6H,5H2,(H,17,18).
What are the key properties of 2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 294.72 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43348171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).