N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide

C20H18N4OS — CID 90666387

IUPACN-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide
SMILESO=C(NCCn1cc(Cc2csc3ccccc23)nn1)c1ccccc1
InChIInChI=1S/C20H18N4OS/c25-20(15-6-2-1-3-7-15)21-10-11-24-13-17(22-23-24)12-16-14-26-19-9-5-4-8-18(16)19/h1-9,13-14H,10-12H2,(H,21,25)
InChIKeyAKDZBOHYSHWVEF-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.51
Rot. Bonds6

About N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide

N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide (PubChem CID 90666387) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide
PubChem CID90666387
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC NameN-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide
SMILESO=C(NCCn1cc(Cc2csc3ccccc23)nn1)c1ccccc1
InChIInChI=1S/C20H18N4OS/c25-20(15-6-2-1-3-7-15)21-10-11-24-13-17(22-23-24)12-16-14-26-19-9-5-4-8-18(16)19/h1-9,13-14H,10-12H2,(H,21,25)
InChIKeyAKDZBOHYSHWVEF-UHFFFAOYSA-N
XLogP3.51
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide?
The IUPAC name of N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide (CID 90666387) is N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide.
What is the SMILES notation for N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide?
The canonical SMILES for N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide is O=C(NCCn1cc(Cc2csc3ccccc23)nn1)c1ccccc1.
What is the InChIKey of N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide?
The InChIKey is AKDZBOHYSHWVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c25-20(15-6-2-1-3-7-15)21-10-11-24-13-17(22-23-24)12-16-14-26-19-9-5-4-8-18(16)19/h1-9,13-14H,10-12H2,(H,21,25).
What are the key properties of N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide?
N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide has a molecular weight of 362.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide is sourced from PubChem (CID 90666387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).