2-methoxy-N-[(1R)-2,2,2-trichloro-1-(1,2,4-triazol-4-ylcarbamothioylamino)ethyl]benzamide

C13H13Cl3N6O2S — CID 1113291

IUPAC2-methoxy-N-[(1R)-2,2,2-trichloro-1-(1,2,4-triazol-4-ylcarbamothioylamino)ethyl]benzamide
SMILESCOc1ccccc1C(=O)N[C@H](NC(=S)Nn1cnnc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H13Cl3N6O2S/c1-24-9-5-3-2-4-8(9)10(23)19-11(13(14,15)16)20-12(25)21-22-6-17-18-7-22/h2-7,11H,1H3,(H,19,23)(H2,20,21,25)/t11-/m1/s1
InChIKeyGZBLQLXMXWHFNK-LLVKDONJSA-N
MW423.71 g/mol
LogP1.83
Rot. Bonds5

About 2-methoxy-N-[(1R)-2,2,2-trichloro-1-(1,2,4-triazol-4-ylcarbamothioylamino)ethyl]benzamide

2-methoxy-N-[(1R)-2,2,2-trichloro-1-(1,2,4-triazol-4-ylcarbamothioylamino)ethyl]benzamide (PubChem CID 1113291) has the molecular formula C13H13Cl3N6O2S and a molecular weight of 423.71 g/mol. Its IUPAC name is 2-methoxy-N-[(1R)-2,2,2-trichloro-1-(1,2,4-triazol-4-ylcarbamothioylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[(1R)-2,2,2-trichloro-1-(1,2,4-triazol-4-ylcarbamothioylamino)ethyl]benzamide
PubChem CID1113291
Molecular FormulaC13H13Cl3N6O2S
Molecular Weight423.71 g/mol
Exact Mass421.99
IUPAC Name2-methoxy-N-[(1R)-2,2,2-trichloro-1-(1,2,4-triazol-4-ylcarbamothioylamino)ethyl]benzamide
SMILESCOc1ccccc1C(=O)N[C@H](NC(=S)Nn1cnnc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H13Cl3N6O2S/c1-24-9-5-3-2-4-8(9)10(23)19-11(13(14,15)16)20-12(25)21-22-6-17-18-7-22/h2-7,11H,1H3,(H,19,23)(H2,20,21,25)/t11-/m1/s1
InChIKeyGZBLQLXMXWHFNK-LLVKDONJSA-N
XLogP1.83
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.71
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[2,2,2-trichloro-1-(1,2,4-triazol-4-ylcarbamothioylamino)ethyl]benzamide
CID 3094495
2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3735632
2-methoxy-N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3465127
2-methoxy-N-[2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 3745827
3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 44721806
ethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 92844247
2-methoxy-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide
CID 7060127
2-methoxy-N-[2,2,2-trichloro-1-(3-methylanilino)ethyl]benzamide
CID 3092691
1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]urea
CID 7036833
3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2887204
2-methoxy-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94867704
methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 2891775

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(1R)-2,2,2-trichloro-1-(1,2,4-triazol-4-ylcarbamothioylamino)ethyl]benzamide?
The IUPAC name of 2-methoxy-N-[(1R)-2,2,2-trichloro-1-(1,2,4-triazol-4-ylcarbamothioylamino)ethyl]benzamide (CID 1113291) is 2-methoxy-N-[(1R)-2,2,2-trichloro-1-(1,2,4-triazol-4-ylcarbamothioylamino)ethyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[(1R)-2,2,2-trichloro-1-(1,2,4-triazol-4-ylcarbamothioylamino)ethyl]benzamide?
The canonical SMILES for 2-methoxy-N-[(1R)-2,2,2-trichloro-1-(1,2,4-triazol-4-ylcarbamothioylamino)ethyl]benzamide is COc1ccccc1C(=O)N[C@H](NC(=S)Nn1cnnc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methoxy-N-[(1R)-2,2,2-trichloro-1-(1,2,4-triazol-4-ylcarbamothioylamino)ethyl]benzamide?
The InChIKey is GZBLQLXMXWHFNK-LLVKDONJSA-N. The full InChI is InChI=1S/C13H13Cl3N6O2S/c1-24-9-5-3-2-4-8(9)10(23)19-11(13(14,15)16)20-12(25)21-22-6-17-18-7-22/h2-7,11H,1H3,(H,19,23)(H2,20,21,25)/t11-/m1/s1.
What are the key properties of 2-methoxy-N-[(1R)-2,2,2-trichloro-1-(1,2,4-triazol-4-ylcarbamothioylamino)ethyl]benzamide?
2-methoxy-N-[(1R)-2,2,2-trichloro-1-(1,2,4-triazol-4-ylcarbamothioylamino)ethyl]benzamide has a molecular weight of 423.71 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(1R)-2,2,2-trichloro-1-(1,2,4-triazol-4-ylcarbamothioylamino)ethyl]benzamide is sourced from PubChem (CID 1113291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).