methyl N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboximidothioate

C15H17N5O2S — CID 144760912

IUPACmethyl N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboximidothioate
SMILESCS/C(=N\CC(=O)Nc1n[nH]c(C)n1)c1ccc2c(c1)CCO2
InChIInChI=1S/C15H17N5O2S/c1-9-17-15(20-19-9)18-13(21)8-16-14(23-2)11-3-4-12-10(7-11)5-6-22-12/h3-4,7H,5-6,8H2,1-2H3,(H2,17,18,19,20,21)/b16-14-
InChIKeyULZMVILXGBXGIW-PEZBUJJGSA-N
MW331.40 g/mol
LogP1.80
Rot. Bonds4

About methyl N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboximidothioate

methyl N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboximidothioate (PubChem CID 144760912) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is methyl N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboximidothioate.

Molecular Properties

Compound Namemethyl N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboximidothioate
PubChem CID144760912
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Namemethyl N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboximidothioate
SMILESCS/C(=N\CC(=O)Nc1n[nH]c(C)n1)c1ccc2c(c1)CCO2
InChIInChI=1S/C15H17N5O2S/c1-9-17-15(20-19-9)18-13(21)8-16-14(23-2)11-3-4-12-10(7-11)5-6-22-12/h3-4,7H,5-6,8H2,1-2H3,(H2,17,18,19,20,21)/b16-14-
InChIKeyULZMVILXGBXGIW-PEZBUJJGSA-N
XLogP1.80
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboximidothioate with MolForge

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Launch Full Analysis

Related Compounds

N'-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-5-carbohydrazide
CID 46581863
N-(5-fluoro-2-methylphenyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 46583863
2-chloro-N-(2,3-dihydro-1-benzofuran-5-yl)acetamide
CID 43701447
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
2,3-dihydro-1-benzofuran-5-yl-(5-methylfuran-3-yl)methanone
CID 114819434
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate
CID 70925454
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(propylamino)ethanone
CID 116562848
N-(2-anilino-2-oxoethyl)-N-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 86979366
N-(2,5-dimethylpyrazol-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 46412653
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-methylamino]-N-propylacetamide
CID 61453131
4-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylbutanoic acid
CID 80539298
5-(2,3-dihydro-1-benzofuran-5-yl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)pyrazolidine-3-carboxamide
CID 133108811

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboximidothioate?
The IUPAC name of methyl N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboximidothioate (CID 144760912) is methyl N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboximidothioate.
What is the SMILES notation for methyl N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboximidothioate?
The canonical SMILES for methyl N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboximidothioate is CS/C(=N\CC(=O)Nc1n[nH]c(C)n1)c1ccc2c(c1)CCO2.
What is the InChIKey of methyl N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboximidothioate?
The InChIKey is ULZMVILXGBXGIW-PEZBUJJGSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-9-17-15(20-19-9)18-13(21)8-16-14(23-2)11-3-4-12-10(7-11)5-6-22-12/h3-4,7H,5-6,8H2,1-2H3,(H2,17,18,19,20,21)/b16-14-.
What are the key properties of methyl N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboximidothioate?
methyl N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboximidothioate has a molecular weight of 331.40 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboximidothioate is sourced from PubChem (CID 144760912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).