N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(benzenesulfinylmethyl)triazol-4-yl]benzamide

C26H21N5O2S2 — CID 147118564

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(benzenesulfinylmethyl)triazol-4-yl]benzamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(-c2cn(CS(=O)c3ccccc3)nn2)cc1
InChIInChI=1S/C26H21N5O2S2/c27-22-13-12-20(25-7-4-14-34-25)15-23(22)28-26(32)19-10-8-18(9-11-19)24-16-31(30-29-24)17-35(33)21-5-2-1-3-6-21/h1-16H,17,27H2,(H,28,32)
InChIKeyBNXCWWNDNKACGS-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.27
Rot. Bonds7

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(benzenesulfinylmethyl)triazol-4-yl]benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(benzenesulfinylmethyl)triazol-4-yl]benzamide (PubChem CID 147118564) has the molecular formula C26H21N5O2S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(benzenesulfinylmethyl)triazol-4-yl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(benzenesulfinylmethyl)triazol-4-yl]benzamide
PubChem CID147118564
Molecular FormulaC26H21N5O2S2
Molecular Weight499.62 g/mol
Exact Mass499.11
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(benzenesulfinylmethyl)triazol-4-yl]benzamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(-c2cn(CS(=O)c3ccccc3)nn2)cc1
InChIInChI=1S/C26H21N5O2S2/c27-22-13-12-20(25-7-4-14-34-25)15-23(22)28-26(32)19-10-8-18(9-11-19)24-16-31(30-29-24)17-35(33)21-5-2-1-3-6-21/h1-16H,17,27H2,(H,28,32)
InChIKeyBNXCWWNDNKACGS-UHFFFAOYSA-N
XLogP5.27
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(benzenesulfinylmethyl)triazol-4-yl]benzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(benzenesulfinylmethyl)triazol-4-yl]benzamide (CID 147118564) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(benzenesulfinylmethyl)triazol-4-yl]benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(benzenesulfinylmethyl)triazol-4-yl]benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(benzenesulfinylmethyl)triazol-4-yl]benzamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(-c2cn(CS(=O)c3ccccc3)nn2)cc1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(benzenesulfinylmethyl)triazol-4-yl]benzamide?
The InChIKey is BNXCWWNDNKACGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2S2/c27-22-13-12-20(25-7-4-14-34-25)15-23(22)28-26(32)19-10-8-18(9-11-19)24-16-31(30-29-24)17-35(33)21-5-2-1-3-6-21/h1-16H,17,27H2,(H,28,32).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(benzenesulfinylmethyl)triazol-4-yl]benzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(benzenesulfinylmethyl)triazol-4-yl]benzamide has a molecular weight of 499.62 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(benzenesulfinylmethyl)triazol-4-yl]benzamide is sourced from PubChem (CID 147118564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).