2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide

C10H9ClN6O3S — CID 2586610

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
SMILESNc1nc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C10H9ClN6O3S/c11-6-2-1-5(3-7(6)17(19)20)13-8(18)4-21-10-14-9(12)15-16-10/h1-3H,4H2,(H,13,18)(H3,12,14,15,16)
InChIKeyIWSPRWIQKTWHTO-UHFFFAOYSA-N
MW328.74 g/mol
LogP1.68
Rot. Bonds5

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide (PubChem CID 2586610) has the molecular formula C10H9ClN6O3S and a molecular weight of 328.74 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
PubChem CID2586610
Molecular FormulaC10H9ClN6O3S
Molecular Weight328.74 g/mol
Exact Mass328.01
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
SMILESNc1nc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C10H9ClN6O3S/c11-6-2-1-5(3-7(6)17(19)20)13-8(18)4-21-10-14-9(12)15-16-10/h1-3H,4H2,(H,13,18)(H3,12,14,15,16)
InChIKeyIWSPRWIQKTWHTO-UHFFFAOYSA-N
XLogP1.68
TPSA139.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.74
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide (CID 2586610) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide is Nc1nc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide?
The InChIKey is IWSPRWIQKTWHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN6O3S/c11-6-2-1-5(3-7(6)17(19)20)13-8(18)4-21-10-14-9(12)15-16-10/h1-3H,4H2,(H,13,18)(H3,12,14,15,16).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide has a molecular weight of 328.74 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide is sourced from PubChem (CID 2586610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).