N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-2H-benzotriazole-5-carboxamide

C17H13N5OS — CID 73168680

IUPACN-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-2H-benzotriazole-5-carboxamide
SMILESCc1nc(-c2ccccc2NC(=O)c2ccc3n[nH]nc3c2)cs1
InChIInChI=1S/C17H13N5OS/c1-10-18-16(9-24-10)12-4-2-3-5-13(12)19-17(23)11-6-7-14-15(8-11)21-22-20-14/h2-9H,1H3,(H,19,23)(H,20,21,22)
InChIKeyAPKUWPBAAOYLBV-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.64
Rot. Bonds3

About N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-2H-benzotriazole-5-carboxamide

N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-2H-benzotriazole-5-carboxamide (PubChem CID 73168680) has the molecular formula C17H13N5OS and a molecular weight of 335.39 g/mol. Its IUPAC name is N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-2H-benzotriazole-5-carboxamide
PubChem CID73168680
Molecular FormulaC17H13N5OS
Molecular Weight335.39 g/mol
Exact Mass335.08
IUPAC NameN-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-2H-benzotriazole-5-carboxamide
SMILESCc1nc(-c2ccccc2NC(=O)c2ccc3n[nH]nc3c2)cs1
InChIInChI=1S/C17H13N5OS/c1-10-18-16(9-24-10)12-4-2-3-5-13(12)19-17(23)11-6-7-14-15(8-11)21-22-20-14/h2-9H,1H3,(H,19,23)(H,20,21,22)
InChIKeyAPKUWPBAAOYLBV-UHFFFAOYSA-N
XLogP3.64
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-2H-benzotriazole-5-carboxamide (CID 73168680) is N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-2H-benzotriazole-5-carboxamide is Cc1nc(-c2ccccc2NC(=O)c2ccc3n[nH]nc3c2)cs1.
What is the InChIKey of N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is APKUWPBAAOYLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5OS/c1-10-18-16(9-24-10)12-4-2-3-5-13(12)19-17(23)11-6-7-14-15(8-11)21-22-20-14/h2-9H,1H3,(H,19,23)(H,20,21,22).
What are the key properties of N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-2H-benzotriazole-5-carboxamide?
N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 335.39 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 73168680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).