N-[2-(1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide

C12H11N5OS — CID 49411541

IUPACN-[2-(1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NCCc1nccs1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C12H11N5OS/c18-12(14-4-3-11-13-5-6-19-11)8-1-2-9-10(7-8)16-17-15-9/h1-2,5-7H,3-4H2,(H,14,18)(H,15,16,17)
InChIKeyCPQGTHZLVKRYHD-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.39
Rot. Bonds4

About N-[2-(1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide

N-[2-(1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide (PubChem CID 49411541) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is N-[2-(1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide
PubChem CID49411541
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC NameN-[2-(1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NCCc1nccs1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C12H11N5OS/c18-12(14-4-3-11-13-5-6-19-11)8-1-2-9-10(7-8)16-17-15-9/h1-2,5-7H,3-4H2,(H,14,18)(H,15,16,17)
InChIKeyCPQGTHZLVKRYHD-UHFFFAOYSA-N
XLogP1.39
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[2-(1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide (CID 49411541) is N-[2-(1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-(1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[2-(1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide is O=C(NCCc1nccs1)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[2-(1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is CPQGTHZLVKRYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS/c18-12(14-4-3-11-13-5-6-19-11)8-1-2-9-10(7-8)16-17-15-9/h1-2,5-7H,3-4H2,(H,14,18)(H,15,16,17).
What are the key properties of N-[2-(1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide?
N-[2-(1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 273.32 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 49411541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).