2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C17H19N7O3S — CID 2820522

IUPAC2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1nn(Cc2nnc(SCC(=O)Nc3ccccc3)n2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H19N7O3S/c1-11-16(24(26)27)12(2)23(21-11)9-14-19-20-17(22(14)3)28-10-15(25)18-13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3,(H,18,25)
InChIKeyIHRSDGDUWAUDQR-UHFFFAOYSA-N
MW401.45 g/mol
LogP2.32
Rot. Bonds7

About 2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 2820522) has the molecular formula C17H19N7O3S and a molecular weight of 401.45 g/mol. Its IUPAC name is 2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID2820522
Molecular FormulaC17H19N7O3S
Molecular Weight401.45 g/mol
Exact Mass401.13
IUPAC Name2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1nn(Cc2nnc(SCC(=O)Nc3ccccc3)n2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H19N7O3S/c1-11-16(24(26)27)12(2)23(21-11)9-14-19-20-17(22(14)3)28-10-15(25)18-13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3,(H,18,25)
InChIKeyIHRSDGDUWAUDQR-UHFFFAOYSA-N
XLogP2.32
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 2820522) is 2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cc1nn(Cc2nnc(SCC(=O)Nc3ccccc3)n2C)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is IHRSDGDUWAUDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O3S/c1-11-16(24(26)27)12(2)23(21-11)9-14-19-20-17(22(14)3)28-10-15(25)18-13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3,(H,18,25).
What are the key properties of 2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 401.45 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 2820522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).