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

C12H13F3N4 — CID 53264468

IUPACN-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline
SMILESCc1nc(CCNc2ccc(C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C12H13F3N4/c1-8-17-11(19-18-8)6-7-16-10-4-2-9(3-5-10)12(13,14)15/h2-5,16H,6-7H2,1H3,(H,17,18,19)
InChIKeyMOXMQDUJFMAQET-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.79
Rot. Bonds4

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

N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline (PubChem CID 53264468) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline
PubChem CID53264468
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC NameN-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline
SMILESCc1nc(CCNc2ccc(C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C12H13F3N4/c1-8-17-11(19-18-8)6-7-16-10-4-2-9(3-5-10)12(13,14)15/h2-5,16H,6-7H2,1H3,(H,17,18,19)
InChIKeyMOXMQDUJFMAQET-UHFFFAOYSA-N
XLogP2.79
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline (CID 53264468) is N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline is Cc1nc(CCNc2ccc(C(F)(F)F)cc2)n[nH]1.
What is the InChIKey of N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline?
The InChIKey is MOXMQDUJFMAQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4/c1-8-17-11(19-18-8)6-7-16-10-4-2-9(3-5-10)12(13,14)15/h2-5,16H,6-7H2,1H3,(H,17,18,19).
What are the key properties of N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline?
N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline has a molecular weight of 270.26 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 53264468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).