N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitro-1,2,4-triazol-1-yl)butanamide

C13H11ClF3N5O3 — CID 2980866

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H11ClF3N5O3/c14-9-4-3-8(13(15,16)17)6-10(9)19-11(23)2-1-5-21-7-18-12(20-21)22(24)25/h3-4,6-7H,1-2,5H2,(H,19,23)
InChIKeyNFCYIGIABDYLMB-UHFFFAOYSA-N
MW377.71 g/mol
LogP3.28
Rot. Bonds6

About N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitro-1,2,4-triazol-1-yl)butanamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (PubChem CID 2980866) has the molecular formula C13H11ClF3N5O3 and a molecular weight of 377.71 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
PubChem CID2980866
Molecular FormulaC13H11ClF3N5O3
Molecular Weight377.71 g/mol
Exact Mass377.05
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H11ClF3N5O3/c14-9-4-3-8(13(15,16)17)6-10(9)19-11(23)2-1-5-21-7-18-12(20-21)22(24)25/h3-4,6-7H,1-2,5H2,(H,19,23)
InChIKeyNFCYIGIABDYLMB-UHFFFAOYSA-N
XLogP3.28
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.71
LogP ≤ 53.28
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'}

Analyze N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitro-1,2,4-triazol-1-yl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-2-methylphenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5002102
N-(3-chloro-4-fluorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5002100
N-(2,3-dichlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5056533
N-(2,4-dichlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5056535
N-(3-chlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 22422620
N-[4-(4-chlorophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 118732530
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 1235118
N-(4-chlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5056532
2-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 749657
4-(3-nitro-1H-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 757125
N-(3-chloro-2-methylphenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 2258120
N-(2,5-dichlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 4078347

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (CID 2980866) is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The InChIKey is NFCYIGIABDYLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N5O3/c14-9-4-3-8(13(15,16)17)6-10(9)19-11(23)2-1-5-21-7-18-12(20-21)22(24)25/h3-4,6-7H,1-2,5H2,(H,19,23).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitro-1,2,4-triazol-1-yl)butanamide has a molecular weight of 377.71 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 2980866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).