2-chloro-5-methoxy-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]aniline

C10H8ClF3N4O — CID 82569679

IUPAC2-chloro-5-methoxy-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESCOc1cc(N)c(Cl)cc1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C10H8ClF3N4O/c1-19-7-3-6(15)5(11)2-4(7)8-16-9(18-17-8)10(12,13)14/h2-3H,15H2,1H3,(H,16,17,18)
InChIKeyYBXCRMKFCNRRCN-UHFFFAOYSA-N
MW292.65 g/mol
LogP2.73
Rot. Bonds2

About 2-chloro-5-methoxy-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]aniline

2-chloro-5-methoxy-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82569679) has the molecular formula C10H8ClF3N4O and a molecular weight of 292.65 g/mol. Its IUPAC name is 2-chloro-5-methoxy-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-methoxy-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82569679
Molecular FormulaC10H8ClF3N4O
Molecular Weight292.65 g/mol
Exact Mass292.03
IUPAC Name2-chloro-5-methoxy-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESCOc1cc(N)c(Cl)cc1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C10H8ClF3N4O/c1-19-7-3-6(15)5(11)2-4(7)8-16-9(18-17-8)10(12,13)14/h2-3H,15H2,1H3,(H,16,17,18)
InChIKeyYBXCRMKFCNRRCN-UHFFFAOYSA-N
XLogP2.73
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.65
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methoxy-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-chloro-5-methoxy-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]aniline (CID 82569679) is 2-chloro-5-methoxy-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-chloro-5-methoxy-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-chloro-5-methoxy-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]aniline is COc1cc(N)c(Cl)cc1-c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 2-chloro-5-methoxy-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is YBXCRMKFCNRRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N4O/c1-19-7-3-6(15)5(11)2-4(7)8-16-9(18-17-8)10(12,13)14/h2-3H,15H2,1H3,(H,16,17,18).
What are the key properties of 2-chloro-5-methoxy-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]aniline?
2-chloro-5-methoxy-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 292.65 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methoxy-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82569679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).