5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine

C14H18ClFN4 — CID 82568554

IUPAC5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine
SMILESNCCCCCc1n[nH]c(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C14H18ClFN4/c15-11-5-4-6-12(16)10(11)9-14-18-13(19-20-14)7-2-1-3-8-17/h4-6H,1-3,7-9,17H2,(H,18,19,20)
InChIKeyWFMIWLYLDXIEGT-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.86
Rot. Bonds7

About 5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine

5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine (PubChem CID 82568554) has the molecular formula C14H18ClFN4 and a molecular weight of 296.78 g/mol. Its IUPAC name is 5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine
PubChem CID82568554
Molecular FormulaC14H18ClFN4
Molecular Weight296.78 g/mol
Exact Mass296.12
IUPAC Name5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine
SMILESNCCCCCc1n[nH]c(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C14H18ClFN4/c15-11-5-4-6-12(16)10(11)9-14-18-13(19-20-14)7-2-1-3-8-17/h4-6H,1-3,7-9,17H2,(H,18,19,20)
InChIKeyWFMIWLYLDXIEGT-UHFFFAOYSA-N
XLogP2.86
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.86
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

5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine
CID 82568568
5-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine
CID 82568579
4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazole
CID 64724734
5-[(2-chloro-6-fluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 55111709
1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine
CID 102792811
3-[5-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 62951893
2-chloro-4-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
CID 82568904
1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798395
3-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 66072327
3-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 66143039
2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 82568218
4-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]-N,N-dimethylaniline
CID 82568274

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine?
The IUPAC name of 5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine (CID 82568554) is 5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine.
What is the SMILES notation for 5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine?
The canonical SMILES for 5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine is NCCCCCc1n[nH]c(Cc2c(F)cccc2Cl)n1.
What is the InChIKey of 5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine?
The InChIKey is WFMIWLYLDXIEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN4/c15-11-5-4-6-12(16)10(11)9-14-18-13(19-20-14)7-2-1-3-8-17/h4-6H,1-3,7-9,17H2,(H,18,19,20).
What are the key properties of 5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine?
5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine has a molecular weight of 296.78 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine is sourced from PubChem (CID 82568554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).