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

C12H13F3N4 — CID 64532428

IUPACN-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccccc1NCCCc1ncn[nH]1
InChIInChI=1S/C12H13F3N4/c13-12(14,15)9-4-1-2-5-10(9)16-7-3-6-11-17-8-18-19-11/h1-2,4-5,8,16H,3,6-7H2,(H,17,18,19)
InChIKeyDFAMTVGJHHWQTI-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.87
Rot. Bonds5

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

N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)aniline (PubChem CID 64532428) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)aniline
PubChem CID64532428
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccccc1NCCCc1ncn[nH]1
InChIInChI=1S/C12H13F3N4/c13-12(14,15)9-4-1-2-5-10(9)16-7-3-6-11-17-8-18-19-11/h1-2,4-5,8,16H,3,6-7H2,(H,17,18,19)
InChIKeyDFAMTVGJHHWQTI-UHFFFAOYSA-N
XLogP2.87
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(trifluoromethyl)aniline
CID 62312763
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-6-(trifluoromethyl)pyridin-2-amine
CID 64529648
5-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyridin-2-amine
CID 106796222
N-(5-chloropentyl)-2-(trifluoromethyl)aniline
CID 107320506
N-(6-chlorohexyl)-2-(trifluoromethyl)aniline
CID 107846141
2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 61360611
5-tert-butyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridin-2-amine
CID 107874725
4-[2-(trifluoromethyl)anilino]butanoic acid
CID 18071647
N-(5-methylhexyl)-2-(trifluoromethyl)aniline
CID 115326059
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-6-(trifluoromethyl)pyridin-2-amine
CID 64530665
4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)aniline
CID 65484002
1-(2-methoxyphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529656

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)aniline?
The IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)aniline (CID 64532428) is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)aniline is FC(F)(F)c1ccccc1NCCCc1ncn[nH]1.
What is the InChIKey of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)aniline?
The InChIKey is DFAMTVGJHHWQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4/c13-12(14,15)9-4-1-2-5-10(9)16-7-3-6-11-17-8-18-19-11/h1-2,4-5,8,16H,3,6-7H2,(H,17,18,19).
What are the key properties of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)aniline?
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)aniline has a molecular weight of 270.26 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 64532428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).