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

C13H12F3N5O3 — CID 22422624

IUPAC4-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESO=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N5O3/c14-13(15,16)9-3-1-4-10(7-9)18-11(22)5-2-6-20-8-17-12(19-20)21(23)24/h1,3-4,7-8H,2,5-6H2,(H,18,22)
InChIKeyAYVYPNYEAQKYMX-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.62
Rot. Bonds6

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

4-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 22422624) has the molecular formula C13H12F3N5O3 and a molecular weight of 343.27 g/mol. Its IUPAC name is 4-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID22422624
Molecular FormulaC13H12F3N5O3
Molecular Weight343.27 g/mol
Exact Mass343.09
IUPAC Name4-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESO=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N5O3/c14-13(15,16)9-3-1-4-10(7-9)18-11(22)5-2-6-20-8-17-12(19-20)21(23)24/h1,3-4,7-8H,2,5-6H2,(H,18,22)
InChIKeyAYVYPNYEAQKYMX-UHFFFAOYSA-N
XLogP2.62
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide (CID 22422624) is 4-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide is O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is AYVYPNYEAQKYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O3/c14-13(15,16)9-3-1-4-10(7-9)18-11(22)5-2-6-20-8-17-12(19-20)21(23)24/h1,3-4,7-8H,2,5-6H2,(H,18,22).
What are the key properties of 4-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
4-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 343.27 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 22422624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).