5-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine

C15H19F3N4 — CID 82568579

IUPAC5-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine
SMILESNCCCCCc1n[nH]c(Cc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C15H19F3N4/c16-15(17,18)12-7-4-3-6-11(12)10-14-20-13(21-22-14)8-2-1-5-9-19/h3-4,6-7H,1-2,5,8-10,19H2,(H,20,21,22)
InChIKeyNVVAAQGXRVLKBU-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.09
Rot. Bonds7

About 5-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine

5-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine (PubChem CID 82568579) has the molecular formula C15H19F3N4 and a molecular weight of 312.34 g/mol. Its IUPAC name is 5-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine
PubChem CID82568579
Molecular FormulaC15H19F3N4
Molecular Weight312.34 g/mol
Exact Mass312.16
IUPAC Name5-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine
SMILESNCCCCCc1n[nH]c(Cc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C15H19F3N4/c16-15(17,18)12-7-4-3-6-11(12)10-14-20-13(21-22-14)8-2-1-5-9-19/h3-4,6-7H,1-2,5,8-10,19H2,(H,20,21,22)
InChIKeyNVVAAQGXRVLKBU-UHFFFAOYSA-N
XLogP3.09
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.09
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

2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 82568218
[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 82568174
5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine
CID 82568568
5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine
CID 82568554
3-[5-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 62951893
2-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 62536890
2-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]ethanamine
CID 115083960
3-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 65143834
3-[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid
CID 82480480
4-[2-(1,1-difluoroethyl)phenyl]butan-1-amine
CID 117304302
2-chloro-5-methoxy-4-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568927
1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine?
The IUPAC name of 5-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine (CID 82568579) is 5-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine.
What is the SMILES notation for 5-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine?
The canonical SMILES for 5-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine is NCCCCCc1n[nH]c(Cc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 5-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine?
The InChIKey is NVVAAQGXRVLKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4/c16-15(17,18)12-7-4-3-6-11(12)10-14-20-13(21-22-14)8-2-1-5-9-19/h3-4,6-7H,1-2,5,8-10,19H2,(H,20,21,22).
What are the key properties of 5-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine?
5-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine has a molecular weight of 312.34 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine is sourced from PubChem (CID 82568579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).