2-(1H-indol-3-yl)-1-[4-[(4-methylphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine

C27H26N6O2S — CID 23769880

IUPAC2-(1H-indol-3-yl)-1-[4-[(4-methylphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCc1ccc(Cn2c(SCc3ccc([N+](=O)[O-])cc3)nnc2C(N)Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H26N6O2S/c1-18-6-8-19(9-7-18)16-32-26(24(28)14-21-15-29-25-5-3-2-4-23(21)25)30-31-27(32)36-17-20-10-12-22(13-11-20)33(34)35/h2-13,15,24,29H,14,16-17,28H2,1H3
InChIKeyCOMHBOCXDFNVPS-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.56
Rot. Bonds9

About 2-(1H-indol-3-yl)-1-[4-[(4-methylphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine

2-(1H-indol-3-yl)-1-[4-[(4-methylphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine (PubChem CID 23769880) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-1-[4-[(4-methylphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-1-[4-[(4-methylphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
PubChem CID23769880
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC Name2-(1H-indol-3-yl)-1-[4-[(4-methylphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCc1ccc(Cn2c(SCc3ccc([N+](=O)[O-])cc3)nnc2C(N)Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H26N6O2S/c1-18-6-8-19(9-7-18)16-32-26(24(28)14-21-15-29-25-5-3-2-4-23(21)25)30-31-27(32)36-17-20-10-12-22(13-11-20)33(34)35/h2-13,15,24,29H,14,16-17,28H2,1H3
InChIKeyCOMHBOCXDFNVPS-UHFFFAOYSA-N
XLogP5.56
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butan-1-amine
CID 23883385
(R)-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol
CID 7380461
3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole
CID 134095550
(1R)-2-(1H-indol-3-yl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104911668
4-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 7989217
4-(2-methylpropyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 43866620
3-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 23790020
3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 90486114
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
N-[1-[5-[1-amino-2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide
CID 77460849
3-[(4-methylphenyl)methylsulfanyl]-1H-indole
CID 43949394
3-[[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 57475390

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-1-[4-[(4-methylphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-(1H-indol-3-yl)-1-[4-[(4-methylphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine (CID 23769880) is 2-(1H-indol-3-yl)-1-[4-[(4-methylphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-(1H-indol-3-yl)-1-[4-[(4-methylphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-(1H-indol-3-yl)-1-[4-[(4-methylphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine is Cc1ccc(Cn2c(SCc3ccc([N+](=O)[O-])cc3)nnc2C(N)Cc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 2-(1H-indol-3-yl)-1-[4-[(4-methylphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is COMHBOCXDFNVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-18-6-8-19(9-7-18)16-32-26(24(28)14-21-15-29-25-5-3-2-4-23(21)25)30-31-27(32)36-17-20-10-12-22(13-11-20)33(34)35/h2-13,15,24,29H,14,16-17,28H2,1H3.
What are the key properties of 2-(1H-indol-3-yl)-1-[4-[(4-methylphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine?
2-(1H-indol-3-yl)-1-[4-[(4-methylphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 498.61 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-1-[4-[(4-methylphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 23769880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).