N-[(1R)-1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C23H28N4O2S — CID 51420786

IUPACN-[(1R)-1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCCn1c(SCCOc2ccccc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C23H28N4O2S/c1-4-27-21(20(17(2)3)24-22(28)18-11-7-5-8-12-18)25-26-23(27)30-16-15-29-19-13-9-6-10-14-19/h5-14,17,20H,4,15-16H2,1-3H3,(H,24,28)/t20-/m1/s1
InChIKeyZWGNFYCJQPBWEO-HXUWFJFHSA-N
MW424.57 g/mol
LogP4.60
Rot. Bonds10

About N-[(1R)-1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

N-[(1R)-1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 51420786) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
PubChem CID51420786
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-[(1R)-1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCCn1c(SCCOc2ccccc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C23H28N4O2S/c1-4-27-21(20(17(2)3)24-22(28)18-11-7-5-8-12-18)25-26-23(27)30-16-15-29-19-13-9-6-10-14-19/h5-14,17,20H,4,15-16H2,1-3H3,(H,24,28)/t20-/m1/s1
InChIKeyZWGNFYCJQPBWEO-HXUWFJFHSA-N
XLogP4.60
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide with MolForge

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Related Compounds

N-[(1R)-1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41019597
4-chloro-N-[1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2981809
N-[(1R)-1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124549096
N-[(1R)-1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126161985
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 95730968
N-[(1R)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126169753
N-[(1S)-1-[4-ethyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124631110
N-[(1R)-1-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126178825
N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126157415
N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126165593
N-[(1S)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126165268
N-[(1R)-1-[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 41020043

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The IUPAC name of N-[(1R)-1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 51420786) is N-[(1R)-1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for N-[(1R)-1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The canonical SMILES for N-[(1R)-1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CCn1c(SCCOc2ccccc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C.
What is the InChIKey of N-[(1R)-1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The InChIKey is ZWGNFYCJQPBWEO-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-4-27-21(20(17(2)3)24-22(28)18-11-7-5-8-12-18)25-26-23(27)30-16-15-29-19-13-9-6-10-14-19/h5-14,17,20H,4,15-16H2,1-3H3,(H,24,28)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
N-[(1R)-1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 424.57 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 51420786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).