N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C13H9ClN6O3S — CID 9420018

IUPACN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C13H9ClN6O3S/c14-9-3-1-8(2-4-9)10-6-24-13(16-10)17-11(21)5-19-7-15-12(18-19)20(22)23/h1-4,6-7H,5H2,(H,16,17,21)
InChIKeyHSCYLORZADVKQZ-UHFFFAOYSA-N
MW364.77 g/mol
LogP2.60
Rot. Bonds5

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

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 9420018) has the molecular formula C13H9ClN6O3S and a molecular weight of 364.77 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID9420018
Molecular FormulaC13H9ClN6O3S
Molecular Weight364.77 g/mol
Exact Mass364.01
IUPAC NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C13H9ClN6O3S/c14-9-3-1-8(2-4-9)10-6-24-13(16-10)17-11(21)5-19-7-15-12(18-19)20(22)23/h1-4,6-7H,5H2,(H,16,17,21)
InChIKeyHSCYLORZADVKQZ-UHFFFAOYSA-N
XLogP2.60
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.77
LogP ≤ 52.60
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

2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 861927
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2409358
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 60490601
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 60490678
2-[4-(4-chlorophenyl)triazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 155518758
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(tetrazol-1-yl)acetamide
CID 2446277
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylacetamide
CID 334416
2-{[4-amino-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 2224938
N-[(E)-[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-nitrophenyl)thiazol-2-amine
CID 66572762
4-(4-chlorophenyl)-N-[(E)-[1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine
CID 66572990
Hydantoin, 1-(4-(p-chlorophenyl)-2-thiazolyl)-
CID 3060461
2-(4-Chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-thiazole
CID 54597506

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 9420018) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)Nc1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is HSCYLORZADVKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN6O3S/c14-9-3-1-8(2-4-9)10-6-24-13(16-10)17-11(21)5-19-7-15-12(18-19)20(22)23/h1-4,6-7H,5H2,(H,16,17,21).
What are the key properties of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 364.77 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 9420018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).