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

C22H25ClN4O2S — CID 108733276

IUPACN-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-(2-methylpropoxy)benzamide
SMILESCCn1c(NC(=O)c2ccc(OCC(C)C)cc2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C22H25ClN4O2S/c1-4-27-21(25-26-22(27)30-14-17-7-5-6-8-19(17)23)24-20(28)16-9-11-18(12-10-16)29-13-15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,24,25,28)
InChIKeyHGRPWNHNLJECIU-UHFFFAOYSA-N
MW444.99 g/mol
LogP5.53
Rot. Bonds9

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

N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-(2-methylpropoxy)benzamide (PubChem CID 108733276) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-(2-methylpropoxy)benzamide
PubChem CID108733276
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC NameN-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-(2-methylpropoxy)benzamide
SMILESCCn1c(NC(=O)c2ccc(OCC(C)C)cc2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C22H25ClN4O2S/c1-4-27-21(25-26-22(27)30-14-17-7-5-6-8-19(17)23)24-20(28)16-9-11-18(12-10-16)29-13-15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,24,25,28)
InChIKeyHGRPWNHNLJECIU-UHFFFAOYSA-N
XLogP5.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.99
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-methoxybenzamide
CID 108756673
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]-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]-2,2,2-trifluoroacetamide
CID 108756670
(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]oxolane-2-carboxamide
CID 108733285
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-(2-nitrophenoxy)acetamide
CID 108733357
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]-6-(4-methoxyphenyl)pyridazin-3-amine
CID 108774054
N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19732986

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-(2-methylpropoxy)benzamide (CID 108733276) is N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-(2-methylpropoxy)benzamide is CCn1c(NC(=O)c2ccc(OCC(C)C)cc2)nnc1SCc1ccccc1Cl.
What is the InChIKey of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-(2-methylpropoxy)benzamide?
The InChIKey is HGRPWNHNLJECIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-4-27-21(25-26-22(27)30-14-17-7-5-6-8-19(17)23)24-20(28)16-9-11-18(12-10-16)29-13-15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,24,25,28).
What are the key properties of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-(2-methylpropoxy)benzamide?
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-(2-methylpropoxy)benzamide has a molecular weight of 444.99 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 108733276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).