N-(1,3-benzothiazol-2-yl)-1-(2-chloro-6-methylphenyl)-5-methyltriazole-4-carboxamide

C18H14ClN5OS — CID 166156424

IUPACN-(1,3-benzothiazol-2-yl)-1-(2-chloro-6-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1cccc(Cl)c1-n1nnc(C(=O)Nc2nc3ccccc3s2)c1C
InChIInChI=1S/C18H14ClN5OS/c1-10-6-5-7-12(19)16(10)24-11(2)15(22-23-24)17(25)21-18-20-13-8-3-4-9-14(13)26-18/h3-9H,1-2H3,(H,20,21,25)
InChIKeyARJOAOSJODHJQS-UHFFFAOYSA-N
MW383.86 g/mol
LogP4.40
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-1-(2-chloro-6-methylphenyl)-5-methyltriazole-4-carboxamide

N-(1,3-benzothiazol-2-yl)-1-(2-chloro-6-methylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 166156424) has the molecular formula C18H14ClN5OS and a molecular weight of 383.86 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-(2-chloro-6-methylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-(2-chloro-6-methylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID166156424
Molecular FormulaC18H14ClN5OS
Molecular Weight383.86 g/mol
Exact Mass383.06
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-(2-chloro-6-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1cccc(Cl)c1-n1nnc(C(=O)Nc2nc3ccccc3s2)c1C
InChIInChI=1S/C18H14ClN5OS/c1-10-6-5-7-12(19)16(10)24-11(2)15(22-23-24)17(25)21-18-20-13-8-3-4-9-14(13)26-18/h3-9H,1-2H3,(H,20,21,25)
InChIKeyARJOAOSJODHJQS-UHFFFAOYSA-N
XLogP4.40
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide
CID 164889613
1-(4-Chloro-1,3-benzothiazol-2-yl)-3-(2-methyl-4-oxoquinazoline-3-carbothioyl)urea
CID 72375982
N-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 155927482
N-(1,3-benzothiazol-2-yl)-5-ethyl-1-(2-fluorophenyl)triazole-4-carboxamide
CID 164889560
5-ethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide
CID 164889581
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 164889603
N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide
CID 166156403
N-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carboxamide
CID 166156423
5-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide
CID 166156433
N-(1,3-benzothiazol-2-yl)-1-(2,4-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 166156450
N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1-(2-fluorophenyl)triazole-4-carboxamide
CID 166156502
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
CID 166156533

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(2-chloro-6-methylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(2-chloro-6-methylphenyl)-5-methyltriazole-4-carboxamide (CID 166156424) is N-(1,3-benzothiazol-2-yl)-1-(2-chloro-6-methylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-(2-chloro-6-methylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-(2-chloro-6-methylphenyl)-5-methyltriazole-4-carboxamide is Cc1cccc(Cl)c1-n1nnc(C(=O)Nc2nc3ccccc3s2)c1C.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-(2-chloro-6-methylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is ARJOAOSJODHJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5OS/c1-10-6-5-7-12(19)16(10)24-11(2)15(22-23-24)17(25)21-18-20-13-8-3-4-9-14(13)26-18/h3-9H,1-2H3,(H,20,21,25).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-(2-chloro-6-methylphenyl)-5-methyltriazole-4-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-(2-chloro-6-methylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 383.86 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-(2-chloro-6-methylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 166156424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).