(4-chloro-2-methylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

C22H17ClN4O2S — CID 16546253

IUPAC(4-chloro-2-methylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCc1cc(Cl)ccc1OC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1
InChIInChI=1S/C22H17ClN4O2S/c1-15-12-17(23)9-10-19(15)29-20(28)14-30-22-26-25-21(16-6-5-11-24-13-16)27(22)18-7-3-2-4-8-18/h2-13H,14H2,1H3
InChIKeyFBFQSIXICZJCKP-UHFFFAOYSA-N
MW436.92 g/mol
LogP4.99
Rot. Bonds6

About (4-chloro-2-methylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

(4-chloro-2-methylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 16546253) has the molecular formula C22H17ClN4O2S and a molecular weight of 436.92 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID16546253
Molecular FormulaC22H17ClN4O2S
Molecular Weight436.92 g/mol
Exact Mass436.08
IUPAC Name(4-chloro-2-methylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCc1cc(Cl)ccc1OC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1
InChIInChI=1S/C22H17ClN4O2S/c1-15-12-17(23)9-10-19(15)29-20(28)14-30-22-26-25-21(16-6-5-11-24-13-16)27(22)18-7-3-2-4-8-18/h2-13H,14H2,1H3
InChIKeyFBFQSIXICZJCKP-UHFFFAOYSA-N
XLogP4.99
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 16552042
propan-2-yl 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 41377421
2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 3168089
3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 1156631
N-[2-(3-chlorophenyl)ethyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 39731190
4-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-N-phenylbutanamide
CID 4226942
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5095561
2-[[4-(4-chloro-3-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1241643
(1S)-1-phenyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 25347181
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865031
ethyl 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 736523
2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 2045890

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of (4-chloro-2-methylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 16546253) is (4-chloro-2-methylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for (4-chloro-2-methylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for (4-chloro-2-methylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is Cc1cc(Cl)ccc1OC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1.
What is the InChIKey of (4-chloro-2-methylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is FBFQSIXICZJCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2S/c1-15-12-17(23)9-10-19(15)29-20(28)14-30-22-26-25-21(16-6-5-11-24-13-16)27(22)18-7-3-2-4-8-18/h2-13H,14H2,1H3.
What are the key properties of (4-chloro-2-methylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
(4-chloro-2-methylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 436.92 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 16546253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).