N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide

C17H15F3N6O3S — CID 60519668

IUPACN-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1nc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)nn2c(C)c1C
InChIInChI=1S/C17H15F3N6O3S/c1-8-9(2)21-15-23-16(24-25(15)10(8)3)30-7-14(27)22-13-5-4-11(26(28)29)6-12(13)17(18,19)20/h4-6H,7H2,1-3H3,(H,22,27)
InChIKeyFFBFFZHNZHRLTL-UHFFFAOYSA-N
MW440.41 g/mol
LogP3.71
Rot. Bonds5

About N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide

N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 60519668) has the molecular formula C17H15F3N6O3S and a molecular weight of 440.41 g/mol. Its IUPAC name is N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID60519668
Molecular FormulaC17H15F3N6O3S
Molecular Weight440.41 g/mol
Exact Mass440.09
IUPAC NameN-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1nc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)nn2c(C)c1C
InChIInChI=1S/C17H15F3N6O3S/c1-8-9(2)21-15-23-16(24-25(15)10(8)3)30-7-14(27)22-13-5-4-11(26(28)29)6-12(13)17(18,19)20/h4-6H,7H2,1-3H3,(H,22,27)
InChIKeyFFBFFZHNZHRLTL-UHFFFAOYSA-N
XLogP3.71
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 53.71
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-(2-methoxy-4-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 55737705
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 30007954
N-(4-methoxy-2-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 55737673
N-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide
CID 7821087
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 3489181
N-(2,3-dichlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 55737730
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 5126954
N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 112843206
N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55324809
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 3654269
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 35975457
2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 83342973

Frequently Asked Questions

What is the IUPAC name of N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide (CID 60519668) is N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide is Cc1nc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)nn2c(C)c1C.
What is the InChIKey of N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is FFBFFZHNZHRLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O3S/c1-8-9(2)21-15-23-16(24-25(15)10(8)3)30-7-14(27)22-13-5-4-11(26(28)29)6-12(13)17(18,19)20/h4-6H,7H2,1-3H3,(H,22,27).
What are the key properties of N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 440.41 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 60519668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).