4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid

C11H10ClN3O2S — CID 63513169

IUPAC4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCc1nnc(Sc2cc(Cl)ccc2C(=O)O)n1C
InChIInChI=1S/C11H10ClN3O2S/c1-6-13-14-11(15(6)2)18-9-5-7(12)3-4-8(9)10(16)17/h3-5H,1-2H3,(H,16,17)
InChIKeyDUQONHRAEPGRLV-UHFFFAOYSA-N
MW283.74 g/mol
LogP2.63
Rot. Bonds3

About 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid

4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (PubChem CID 63513169) has the molecular formula C11H10ClN3O2S and a molecular weight of 283.74 g/mol. Its IUPAC name is 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
PubChem CID63513169
Molecular FormulaC11H10ClN3O2S
Molecular Weight283.74 g/mol
Exact Mass283.02
IUPAC Name4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCc1nnc(Sc2cc(Cl)ccc2C(=O)O)n1C
InChIInChI=1S/C11H10ClN3O2S/c1-6-13-14-11(15(6)2)18-9-5-7(12)3-4-8(9)10(16)17/h3-5H,1-2H3,(H,16,17)
InChIKeyDUQONHRAEPGRLV-UHFFFAOYSA-N
XLogP2.63
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
CID 63539556
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 81238875
4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 63538783
4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid
CID 55181565
5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 63537455
4-chloro-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid
CID 107782719
3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 82802960
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 115542662
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 55218640
N-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine
CID 114864671
2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzamide
CID 63424311
4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 114905121

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The IUPAC name of 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (CID 63513169) is 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The canonical SMILES for 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is Cc1nnc(Sc2cc(Cl)ccc2C(=O)O)n1C.
What is the InChIKey of 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The InChIKey is DUQONHRAEPGRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2S/c1-6-13-14-11(15(6)2)18-9-5-7(12)3-4-8(9)10(16)17/h3-5H,1-2H3,(H,16,17).
What are the key properties of 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid has a molecular weight of 283.74 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 63513169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).