N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide

C23H23ClN4O3S — CID 108733365

IUPACN-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
SMILESCCn1c(NC(=O)c2ccc3c(c2)C(=O)CC(C)(C)O3)nnc1SCc1ccccc1Cl
InChIInChI=1S/C23H23ClN4O3S/c1-4-28-21(26-27-22(28)32-13-15-7-5-6-8-17(15)24)25-20(30)14-9-10-19-16(11-14)18(29)12-23(2,3)31-19/h5-11H,4,12-13H2,1-3H3,(H,25,26,30)
InChIKeyLMMWMMNHDDPAQD-UHFFFAOYSA-N
MW470.98 g/mol
LogP5.24
Rot. Bonds6

About N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide

N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide (PubChem CID 108733365) has the molecular formula C23H23ClN4O3S and a molecular weight of 470.98 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
PubChem CID108733365
Molecular FormulaC23H23ClN4O3S
Molecular Weight470.98 g/mol
Exact Mass470.12
IUPAC NameN-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
SMILESCCn1c(NC(=O)c2ccc3c(c2)C(=O)CC(C)(C)O3)nnc1SCc1ccccc1Cl
InChIInChI=1S/C23H23ClN4O3S/c1-4-28-21(26-27-22(28)32-13-15-7-5-6-8-17(15)24)25-20(30)14-9-10-19-16(11-14)18(29)12-23(2,3)31-19/h5-11H,4,12-13H2,1-3H3,(H,25,26,30)
InChIKeyLMMWMMNHDDPAQD-UHFFFAOYSA-N
XLogP5.24
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-methoxybenzamide
CID 108756673
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3,5-dimethoxybenzamide
CID 108756694
2-acetamido-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine-4-carboxamide
CID 108733397
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-(2-methylpropoxy)benzamide
CID 108733276
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]oxolane-2-carboxamide
CID 108733285
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
CID 108756670
N-(3,5-dichloro-4-hydroxyphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805246
(Z)-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,3-diphenylprop-2-enamide
CID 108756734
2-methylpropyl N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]carbamate
CID 108733332
N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793314
N-(2-acetylphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805235
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 108809968

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide?
The IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide (CID 108733365) is N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide is CCn1c(NC(=O)c2ccc3c(c2)C(=O)CC(C)(C)O3)nnc1SCc1ccccc1Cl.
What is the InChIKey of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide?
The InChIKey is LMMWMMNHDDPAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3S/c1-4-28-21(26-27-22(28)32-13-15-7-5-6-8-17(15)24)25-20(30)14-9-10-19-16(11-14)18(29)12-23(2,3)31-19/h5-11H,4,12-13H2,1-3H3,(H,25,26,30).
What are the key properties of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide?
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide has a molecular weight of 470.98 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide is sourced from PubChem (CID 108733365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).