3-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-hydroxy-5,5-dimethylthiophen-2-one

C15H14ClN3O2S — CID 136932863

IUPAC3-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-hydroxy-5,5-dimethylthiophen-2-one
SMILESCn1nc(-c2ccc(Cl)cc2)nc1C1=C(O)C(C)(C)SC1=O
InChIInChI=1S/C15H14ClN3O2S/c1-15(2)11(20)10(14(21)22-15)13-17-12(18-19(13)3)8-4-6-9(16)7-5-8/h4-7,20H,1-3H3
InChIKeySQDIJNXGMRDARX-UHFFFAOYSA-N
MW335.82 g/mol
LogP3.46
Rot. Bonds2

About 3-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-hydroxy-5,5-dimethylthiophen-2-one

3-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-hydroxy-5,5-dimethylthiophen-2-one (PubChem CID 136932863) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-hydroxy-5,5-dimethylthiophen-2-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-hydroxy-5,5-dimethylthiophen-2-one
PubChem CID136932863
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC Name3-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-hydroxy-5,5-dimethylthiophen-2-one
SMILESCn1nc(-c2ccc(Cl)cc2)nc1C1=C(O)C(C)(C)SC1=O
InChIInChI=1S/C15H14ClN3O2S/c1-15(2)11(20)10(14(21)22-15)13-17-12(18-19(13)3)8-4-6-9(16)7-5-8/h4-7,20H,1-3H3
InChIKeySQDIJNXGMRDARX-UHFFFAOYSA-N
XLogP3.46
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Das734
CID 71306355
2-[5-(4-Chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid
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CID 155789620
2-[5-(4-Chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetic acid
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2-[[5-(4-Chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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2-[[5-(4-Chloro-2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431633
2-[[5-(4-chlorophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic Acid
CID 726827
3-[5-(4-Chlorophenyl)-3-methyl-1,2,4-triazol-1-yl]propanal
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3-[3-(4-Chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propanal
CID 54318749
2-[5-(4-Chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetaldehyde
CID 71255033
[3-(4-chlorophenyl)-1-ethyl-1H-1,2,4-triazol-5-yl]acetic acid
CID 71255036
2-[5-(4-Chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-3-oxoprop-2-enoyl chloride
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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-hydroxy-5,5-dimethylthiophen-2-one?
The IUPAC name of 3-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-hydroxy-5,5-dimethylthiophen-2-one (CID 136932863) is 3-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-hydroxy-5,5-dimethylthiophen-2-one.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-hydroxy-5,5-dimethylthiophen-2-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-hydroxy-5,5-dimethylthiophen-2-one is Cn1nc(-c2ccc(Cl)cc2)nc1C1=C(O)C(C)(C)SC1=O.
What is the InChIKey of 3-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-hydroxy-5,5-dimethylthiophen-2-one?
The InChIKey is SQDIJNXGMRDARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S/c1-15(2)11(20)10(14(21)22-15)13-17-12(18-19(13)3)8-4-6-9(16)7-5-8/h4-7,20H,1-3H3.
What are the key properties of 3-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-hydroxy-5,5-dimethylthiophen-2-one?
3-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-hydroxy-5,5-dimethylthiophen-2-one has a molecular weight of 335.82 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-hydroxy-5,5-dimethylthiophen-2-one is sourced from PubChem (CID 136932863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).