5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C15H17ClN4O2S — CID 102556529

IUPAC5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCCn1c(CCNC(=O)C2Cc3cc(Cl)ccc3O2)n[nH]c1=S
InChIInChI=1S/C15H17ClN4O2S/c1-2-20-13(18-19-15(20)23)5-6-17-14(21)12-8-9-7-10(16)3-4-11(9)22-12/h3-4,7,12H,2,5-6,8H2,1H3,(H,17,21)(H,19,23)
InChIKeyLYIWCNBKAINXLZ-UHFFFAOYSA-N
MW352.85 g/mol
LogP2.28
Rot. Bonds5

About 5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide

5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 102556529) has the molecular formula C15H17ClN4O2S and a molecular weight of 352.85 g/mol. Its IUPAC name is 5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID102556529
Molecular FormulaC15H17ClN4O2S
Molecular Weight352.85 g/mol
Exact Mass352.08
IUPAC Name5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCCn1c(CCNC(=O)C2Cc3cc(Cl)ccc3O2)n[nH]c1=S
InChIInChI=1S/C15H17ClN4O2S/c1-2-20-13(18-19-15(20)23)5-6-17-14(21)12-8-9-7-10(16)3-4-11(9)22-12/h3-4,7,12H,2,5-6,8H2,1H3,(H,17,21)(H,19,23)
InChIKeyLYIWCNBKAINXLZ-UHFFFAOYSA-N
XLogP2.28
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.85
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 99804882
(2R)-5-chloro-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9403274
5-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51081170
5-chloro-N-(3-propan-2-yloxypropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47123343
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676584
(2R)-5-chloro-N-(2-imidazol-1-ylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94017066
5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47011348
(2S)-5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94134387
N-(2-amino-2-ethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 119643716
5-chloro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 103933520
(2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94183027
5-chloro-N-[2-(methylamino)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 120831314

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 102556529) is 5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide is CCn1c(CCNC(=O)C2Cc3cc(Cl)ccc3O2)n[nH]c1=S.
What is the InChIKey of 5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is LYIWCNBKAINXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2S/c1-2-20-13(18-19-15(20)23)5-6-17-14(21)12-8-9-7-10(16)3-4-11(9)22-12/h3-4,7,12H,2,5-6,8H2,1H3,(H,17,21)(H,19,23).
What are the key properties of 5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 352.85 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 102556529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).