methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(3,4-dichlorophenyl)acetate

C11H10Cl2N4O2S — CID 154754322

IUPACmethyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(3,4-dichlorophenyl)acetate
SMILESCOC(=O)C(Sc1n[nH]c(N)n1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H10Cl2N4O2S/c1-19-9(18)8(20-11-15-10(14)16-17-11)5-2-3-6(12)7(13)4-5/h2-4,8H,1H3,(H3,14,15,16,17)
InChIKeyTXQXABXNIVMFBD-UHFFFAOYSA-N
MW333.20 g/mol
LogP2.70
Rot. Bonds4

About methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(3,4-dichlorophenyl)acetate

methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(3,4-dichlorophenyl)acetate (PubChem CID 154754322) has the molecular formula C11H10Cl2N4O2S and a molecular weight of 333.20 g/mol. Its IUPAC name is methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(3,4-dichlorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(3,4-dichlorophenyl)acetate
PubChem CID154754322
Molecular FormulaC11H10Cl2N4O2S
Molecular Weight333.20 g/mol
Exact Mass331.99
IUPAC Namemethyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(3,4-dichlorophenyl)acetate
SMILESCOC(=O)C(Sc1n[nH]c(N)n1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H10Cl2N4O2S/c1-19-9(18)8(20-11-15-10(14)16-17-11)5-2-3-6(12)7(13)4-5/h2-4,8H,1H3,(H3,14,15,16,17)
InChIKeyTXQXABXNIVMFBD-UHFFFAOYSA-N
XLogP2.70
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(3,4-dichlorophenyl)acetate with MolForge

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Related Compounds

(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone
CID 2640722
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2340259
methyl 2-(3,4-dichlorophenyl)propanoate
CID 11402033
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 7698044
methyl (2R)-2-amino-2-(3,4-dichlorophenyl)acetate;hydrochloride
CID 155903191
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)propan-1-one
CID 2639060
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 130685553
methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
CID 43213432
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 2465552
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 5217124
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 7730857
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanehydrazide
CID 79404938

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(3,4-dichlorophenyl)acetate?
The IUPAC name of methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(3,4-dichlorophenyl)acetate (CID 154754322) is methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(3,4-dichlorophenyl)acetate.
What is the SMILES notation for methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(3,4-dichlorophenyl)acetate?
The canonical SMILES for methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(3,4-dichlorophenyl)acetate is COC(=O)C(Sc1n[nH]c(N)n1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(3,4-dichlorophenyl)acetate?
The InChIKey is TXQXABXNIVMFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4O2S/c1-19-9(18)8(20-11-15-10(14)16-17-11)5-2-3-6(12)7(13)4-5/h2-4,8H,1H3,(H3,14,15,16,17).
What are the key properties of methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(3,4-dichlorophenyl)acetate?
methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(3,4-dichlorophenyl)acetate has a molecular weight of 333.20 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(3,4-dichlorophenyl)acetate is sourced from PubChem (CID 154754322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).