N-(4-methyl-1,3-thiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide

C14H12N6O3S — CID 155510998

IUPACN-(4-methyl-1,3-thiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide
SMILESCc1csc(NC(=O)Cn2cc(-c3ccc([N+](=O)[O-])cc3)nn2)n1
InChIInChI=1S/C14H12N6O3S/c1-9-8-24-14(15-9)16-13(21)7-19-6-12(17-18-19)10-2-4-11(5-3-10)20(22)23/h2-6,8H,7H2,1H3,(H,15,16,21)
InChIKeyCUUKJTWCQTUVJL-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.26
Rot. Bonds5

About N-(4-methyl-1,3-thiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide

N-(4-methyl-1,3-thiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide (PubChem CID 155510998) has the molecular formula C14H12N6O3S and a molecular weight of 344.36 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide
PubChem CID155510998
Molecular FormulaC14H12N6O3S
Molecular Weight344.36 g/mol
Exact Mass344.07
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide
SMILESCc1csc(NC(=O)Cn2cc(-c3ccc([N+](=O)[O-])cc3)nn2)n1
InChIInChI=1S/C14H12N6O3S/c1-9-8-24-14(15-9)16-13(21)7-19-6-12(17-18-19)10-2-4-11(5-3-10)20(22)23/h2-6,8H,7H2,1H3,(H,15,16,21)
InChIKeyCUUKJTWCQTUVJL-UHFFFAOYSA-N
XLogP2.26
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 60490678
N-[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]acetamide
CID 70686829
2-[4-(4-fluorophenyl)triazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 155510898
2-[4-(4-cyanophenyl)triazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 155515390
N-(4-methyl-1,3-thiazol-2-yl)-2-(4-pyridin-4-yltriazol-1-yl)acetamide
CID 155518619
2-[4-(4-chlorophenyl)triazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 155518758
2-(4-pyridin-4-yltriazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 155536231
2-[4-(2-chlorophenyl)triazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 155547910
2-[4-(3-aminophenyl)triazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 155552622
2-[4-(4-fluorophenyl)triazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 155569390
6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(5-nitro-1,3-thiazol-2-yl)hexanamide
CID 162677346
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitroimidazol-1-yl)acetamide
CID 118732531

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide (CID 155510998) is N-(4-methyl-1,3-thiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide.
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide is Cc1csc(NC(=O)Cn2cc(-c3ccc([N+](=O)[O-])cc3)nn2)n1.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide?
The InChIKey is CUUKJTWCQTUVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O3S/c1-9-8-24-14(15-9)16-13(21)7-19-6-12(17-18-19)10-2-4-11(5-3-10)20(22)23/h2-6,8H,7H2,1H3,(H,15,16,21).
What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide?
N-(4-methyl-1,3-thiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide has a molecular weight of 344.36 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-thiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide is sourced from PubChem (CID 155510998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).