N-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H23N5OS — CID 135710413

IUPACN-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2c(SCC(=O)NCc3ccccc3)nnc2-c2c[nH]c3ccccc23)c1
InChIInChI=1S/C26H23N5OS/c1-18-8-7-11-20(14-18)31-25(22-16-27-23-13-6-5-12-21(22)23)29-30-26(31)33-17-24(32)28-15-19-9-3-2-4-10-19/h2-14,16,27H,15,17H2,1H3,(H,28,32)
InChIKeyGPOHABMOIZORMD-UHFFFAOYSA-N
MW453.57 g/mol
LogP5.13
Rot. Bonds7

About N-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 135710413) has the molecular formula C26H23N5OS and a molecular weight of 453.57 g/mol. Its IUPAC name is N-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID135710413
Molecular FormulaC26H23N5OS
Molecular Weight453.57 g/mol
Exact Mass453.16
IUPAC NameN-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2c(SCC(=O)NCc3ccccc3)nnc2-c2c[nH]c3ccccc23)c1
InChIInChI=1S/C26H23N5OS/c1-18-8-7-11-20(14-18)31-25(22-16-27-23-13-6-5-12-21(22)23)29-30-26(31)33-17-24(32)28-15-19-9-3-2-4-10-19/h2-14,16,27H,15,17H2,1H3,(H,28,32)
InChIKeyGPOHABMOIZORMD-UHFFFAOYSA-N
XLogP5.13
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 135710409
N-(3-acetylphenyl)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135710399
2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 135710403
N-[1-(furan-2-yl)ethyl]-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137290146
methyl (2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 136754660
3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 135710425
N-[(4-methylphenyl)methyl]-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126216988
N-(ethylcarbamoyl)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135710390
N-benzyl-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137155971
2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4208797
N-[(4-methylphenyl)methyl]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2967319
2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxyacetamide
CID 135731941

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 135710413) is N-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(-n2c(SCC(=O)NCc3ccccc3)nnc2-c2c[nH]c3ccccc23)c1.
What is the InChIKey of N-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GPOHABMOIZORMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5OS/c1-18-8-7-11-20(14-18)31-25(22-16-27-23-13-6-5-12-21(22)23)29-30-26(31)33-17-24(32)28-15-19-9-3-2-4-10-19/h2-14,16,27H,15,17H2,1H3,(H,28,32).
What are the key properties of N-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 453.57 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135710413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).