N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3,5-dimethoxybenzamide

C20H21ClN4O3S — CID 108756694

IUPACN-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3,5-dimethoxybenzamide
SMILESCCn1c(NC(=O)c2cc(OC)cc(OC)c2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C20H21ClN4O3S/c1-4-25-19(22-18(26)14-9-15(27-2)11-16(10-14)28-3)23-24-20(25)29-12-13-7-5-6-8-17(13)21/h5-11H,4,12H2,1-3H3,(H,22,23,26)
InChIKeyHAAOHRXEWVOVGD-UHFFFAOYSA-N
MW432.93 g/mol
LogP4.51
Rot. Bonds8

About N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3,5-dimethoxybenzamide

N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3,5-dimethoxybenzamide (PubChem CID 108756694) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3,5-dimethoxybenzamide
PubChem CID108756694
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC NameN-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3,5-dimethoxybenzamide
SMILESCCn1c(NC(=O)c2cc(OC)cc(OC)c2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C20H21ClN4O3S/c1-4-25-19(22-18(26)14-9-15(27-2)11-16(10-14)28-3)23-24-20(25)29-12-13-7-5-6-8-17(13)21/h5-11H,4,12H2,1-3H3,(H,22,23,26)
InChIKeyHAAOHRXEWVOVGD-UHFFFAOYSA-N
XLogP4.51
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-4-(2-methylpropoxy)benzamide
CID 108733276
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]-2,2,2-trifluoroacetamide
CID 108756670
2-methylpropyl N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]carbamate
CID 108733332
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]oxolane-2-carboxamide
CID 108733285
(Z)-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,3-diphenylprop-2-enamide
CID 108756734
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108733365
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-6-(4-methoxyphenyl)pyridazin-3-amine
CID 108774054
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-oxo-4-thiophen-2-ylbutanamide
CID 108733372
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-(2-nitrophenoxy)acetamide
CID 108733357
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethoxybenzamide
CID 4863029

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3,5-dimethoxybenzamide (CID 108756694) is N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3,5-dimethoxybenzamide is CCn1c(NC(=O)c2cc(OC)cc(OC)c2)nnc1SCc1ccccc1Cl.
What is the InChIKey of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3,5-dimethoxybenzamide?
The InChIKey is HAAOHRXEWVOVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-4-25-19(22-18(26)14-9-15(27-2)11-16(10-14)28-3)23-24-20(25)29-12-13-7-5-6-8-17(13)21/h5-11H,4,12H2,1-3H3,(H,22,23,26).
What are the key properties of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3,5-dimethoxybenzamide?
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3,5-dimethoxybenzamide has a molecular weight of 432.93 g/mol, XLogP of 4.51, 8 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]-3,5-dimethoxybenzamide is sourced from PubChem (CID 108756694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).