N-(5-benzyl-1,3-thiazol-2-yl)-5-(methoxymethyl)-1-(4-methylphenyl)triazole-4-carboxamide

C22H21N5O2S — CID 16651642

IUPACN-(5-benzyl-1,3-thiazol-2-yl)-5-(methoxymethyl)-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCOCc1c(C(=O)Nc2ncc(Cc3ccccc3)s2)nnn1-c1ccc(C)cc1
InChIInChI=1S/C22H21N5O2S/c1-15-8-10-17(11-9-15)27-19(14-29-2)20(25-26-27)21(28)24-22-23-13-18(30-22)12-16-6-4-3-5-7-16/h3-11,13H,12,14H2,1-2H3,(H,23,24,28)
InChIKeyQZJYVPUOYPBPKN-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.02
Rot. Bonds7

About N-(5-benzyl-1,3-thiazol-2-yl)-5-(methoxymethyl)-1-(4-methylphenyl)triazole-4-carboxamide

N-(5-benzyl-1,3-thiazol-2-yl)-5-(methoxymethyl)-1-(4-methylphenyl)triazole-4-carboxamide (PubChem CID 16651642) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-(5-benzyl-1,3-thiazol-2-yl)-5-(methoxymethyl)-1-(4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3-thiazol-2-yl)-5-(methoxymethyl)-1-(4-methylphenyl)triazole-4-carboxamide
PubChem CID16651642
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC NameN-(5-benzyl-1,3-thiazol-2-yl)-5-(methoxymethyl)-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCOCc1c(C(=O)Nc2ncc(Cc3ccccc3)s2)nnn1-c1ccc(C)cc1
InChIInChI=1S/C22H21N5O2S/c1-15-8-10-17(11-9-15)27-19(14-29-2)20(25-26-27)21(28)24-22-23-13-18(30-22)12-16-6-4-3-5-7-16/h3-11,13H,12,14H2,1-2H3,(H,23,24,28)
InChIKeyQZJYVPUOYPBPKN-UHFFFAOYSA-N
XLogP4.02
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3-thiazol-2-yl)-5-(methoxymethyl)-1-(4-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-(5-benzyl-1,3-thiazol-2-yl)-5-(methoxymethyl)-1-(4-methylphenyl)triazole-4-carboxamide (CID 16651642) is N-(5-benzyl-1,3-thiazol-2-yl)-5-(methoxymethyl)-1-(4-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-(5-benzyl-1,3-thiazol-2-yl)-5-(methoxymethyl)-1-(4-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-(5-benzyl-1,3-thiazol-2-yl)-5-(methoxymethyl)-1-(4-methylphenyl)triazole-4-carboxamide is COCc1c(C(=O)Nc2ncc(Cc3ccccc3)s2)nnn1-c1ccc(C)cc1.
What is the InChIKey of N-(5-benzyl-1,3-thiazol-2-yl)-5-(methoxymethyl)-1-(4-methylphenyl)triazole-4-carboxamide?
The InChIKey is QZJYVPUOYPBPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-15-8-10-17(11-9-15)27-19(14-29-2)20(25-26-27)21(28)24-22-23-13-18(30-22)12-16-6-4-3-5-7-16/h3-11,13H,12,14H2,1-2H3,(H,23,24,28).
What are the key properties of N-(5-benzyl-1,3-thiazol-2-yl)-5-(methoxymethyl)-1-(4-methylphenyl)triazole-4-carboxamide?
N-(5-benzyl-1,3-thiazol-2-yl)-5-(methoxymethyl)-1-(4-methylphenyl)triazole-4-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3-thiazol-2-yl)-5-(methoxymethyl)-1-(4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 16651642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).