2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone

C16H12Cl2N4O3S — CID 2428303

IUPAC2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
SMILESNn1c(SCC(=O)c2ccc(O)cc2O)nnc1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H12Cl2N4O3S/c17-8-1-4-12(18)11(5-8)15-20-21-16(22(15)19)26-7-14(25)10-3-2-9(23)6-13(10)24/h1-6,23-24H,7,19H2
InChIKeyKTOLIWCIRVIWKB-UHFFFAOYSA-N
MW411.27 g/mol
LogP3.35
Rot. Bonds5

About 2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone

2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone (PubChem CID 2428303) has the molecular formula C16H12Cl2N4O3S and a molecular weight of 411.27 g/mol. Its IUPAC name is 2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
PubChem CID2428303
Molecular FormulaC16H12Cl2N4O3S
Molecular Weight411.27 g/mol
Exact Mass410.00
IUPAC Name2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
SMILESNn1c(SCC(=O)c2ccc(O)cc2O)nnc1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H12Cl2N4O3S/c17-8-1-4-12(18)11(5-8)15-20-21-16(22(15)19)26-7-14(25)10-3-2-9(23)6-13(10)24/h1-6,23-24H,7,19H2
InChIKeyKTOLIWCIRVIWKB-UHFFFAOYSA-N
XLogP3.35
TPSA114.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone (CID 2428303) is 2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone is Nn1c(SCC(=O)c2ccc(O)cc2O)nnc1-c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone?
The InChIKey is KTOLIWCIRVIWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O3S/c17-8-1-4-12(18)11(5-8)15-20-21-16(22(15)19)26-7-14(25)10-3-2-9(23)6-13(10)24/h1-6,23-24H,7,19H2.
What are the key properties of 2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone?
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone has a molecular weight of 411.27 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 2428303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).