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

C14H18F2N4 — CID 82568568

IUPAC5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine
SMILESNCCCCCc1n[nH]c(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H18F2N4/c15-11-6-5-10(8-12(11)16)9-14-18-13(19-20-14)4-2-1-3-7-17/h5-6,8H,1-4,7,9,17H2,(H,18,19,20)
InChIKeyVIRSXOONTMJENC-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.35
Rot. Bonds7

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

5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine (PubChem CID 82568568) has the molecular formula C14H18F2N4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine
PubChem CID82568568
Molecular FormulaC14H18F2N4
Molecular Weight280.32 g/mol
Exact Mass280.15
IUPAC Name5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine
SMILESNCCCCCc1n[nH]c(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H18F2N4/c15-11-6-5-10(8-12(11)16)9-14-18-13(19-20-14)4-2-1-3-7-17/h5-6,8H,1-4,7,9,17H2,(H,18,19,20)
InChIKeyVIRSXOONTMJENC-UHFFFAOYSA-N
XLogP2.35
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.35
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

3-[5-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 62951893
5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine
CID 82568554
4-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]-N,N-dimethylaniline
CID 82568274
5-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine
CID 82568579
5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
CID 82569314
2-[5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine
CID 82568832
5-[(4-fluorophenyl)methyl]-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
CID 167966325
2-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 62950738
3-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 66072327
[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79600715
6-(4-fluorophenyl)hexan-1-amine
CID 18470415
[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79600627

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine?
The IUPAC name of 5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine (CID 82568568) is 5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine.
What is the SMILES notation for 5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine?
The canonical SMILES for 5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine is NCCCCCc1n[nH]c(Cc2ccc(F)c(F)c2)n1.
What is the InChIKey of 5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine?
The InChIKey is VIRSXOONTMJENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4/c15-11-6-5-10(8-12(11)16)9-14-18-13(19-20-14)4-2-1-3-7-17/h5-6,8H,1-4,7,9,17H2,(H,18,19,20).
What are the key properties of 5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine?
5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine has a molecular weight of 280.32 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine is sourced from PubChem (CID 82568568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).