N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C13H10N6O3S2 — CID 2339548

IUPACN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C13H10N6O3S2/c20-11(6-24-12-14-7-15-18-12)17-13-16-10(5-23-13)8-2-1-3-9(4-8)19(21)22/h1-5,7H,6H2,(H,14,15,18)(H,16,17,20)
InChIKeyZNKDXPIQQYCTLO-UHFFFAOYSA-N
MW362.40 g/mol
LogP2.57
Rot. Bonds6

About N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 2339548) has the molecular formula C13H10N6O3S2 and a molecular weight of 362.40 g/mol. Its IUPAC name is N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID2339548
Molecular FormulaC13H10N6O3S2
Molecular Weight362.40 g/mol
Exact Mass362.03
IUPAC NameN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C13H10N6O3S2/c20-11(6-24-12-14-7-15-18-12)17-13-16-10(5-23-13)8-2-1-3-9(4-8)19(21)22/h1-5,7H,6H2,(H,14,15,18)(H,16,17,20)
InChIKeyZNKDXPIQQYCTLO-UHFFFAOYSA-N
XLogP2.57
TPSA126.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 2339548) is N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is ZNKDXPIQQYCTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O3S2/c20-11(6-24-12-14-7-15-18-12)17-13-16-10(5-23-13)8-2-1-3-9(4-8)19(21)22/h1-5,7H,6H2,(H,14,15,18)(H,16,17,20).
What are the key properties of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 362.40 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 2339548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).