2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide

C11H8F3N5O3 — CID 47051448

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H8F3N5O3/c12-11(13,14)7-1-3-8(4-2-7)16-9(20)5-18-6-15-10(17-18)19(21)22/h1-4,6H,5H2,(H,16,20)
InChIKeyNTJPDRTYUPRMFQ-UHFFFAOYSA-N
MW315.21 g/mol
LogP1.84
Rot. Bonds4

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

2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 47051448) has the molecular formula C11H8F3N5O3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID47051448
Molecular FormulaC11H8F3N5O3
Molecular Weight315.21 g/mol
Exact Mass315.06
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H8F3N5O3/c12-11(13,14)7-1-3-8(4-2-7)16-9(20)5-18-6-15-10(17-18)19(21)22/h1-4,6H,5H2,(H,16,20)
InChIKeyNTJPDRTYUPRMFQ-UHFFFAOYSA-N
XLogP1.84
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 39916547
2-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 749084
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7777773
N-(3-chloro-4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 87046523
2-chloro-N,N-diethyl-4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzamide
CID 87045223
N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 51119178
N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749081
2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 3568177
N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 23274405
2-(2-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 956534
N-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749626
N-[(4-chlorophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 5204604

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide (CID 47051448) is 2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NTJPDRTYUPRMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5O3/c12-11(13,14)7-1-3-8(4-2-7)16-9(20)5-18-6-15-10(17-18)19(21)22/h1-4,6H,5H2,(H,16,20).
What are the key properties of 2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 315.21 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 47051448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).