[1-butyl-5-(2-fluorophenyl)triazol-4-yl]methanamine

C13H17FN4 — CID 82205505

IUPAC[1-butyl-5-(2-fluorophenyl)triazol-4-yl]methanamine
SMILESCCCCn1nnc(CN)c1-c1ccccc1F
InChIInChI=1S/C13H17FN4/c1-2-3-8-18-13(12(9-15)16-17-18)10-6-4-5-7-11(10)14/h4-7H,2-3,8-9,15H2,1H3
InChIKeyXGKXUANKXYIGCB-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.34
Rot. Bonds5

About [1-butyl-5-(2-fluorophenyl)triazol-4-yl]methanamine

[1-butyl-5-(2-fluorophenyl)triazol-4-yl]methanamine (PubChem CID 82205505) has the molecular formula C13H17FN4 and a molecular weight of 248.30 g/mol. Its IUPAC name is [1-butyl-5-(2-fluorophenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-butyl-5-(2-fluorophenyl)triazol-4-yl]methanamine
PubChem CID82205505
Molecular FormulaC13H17FN4
Molecular Weight248.30 g/mol
Exact Mass248.14
IUPAC Name[1-butyl-5-(2-fluorophenyl)triazol-4-yl]methanamine
SMILESCCCCn1nnc(CN)c1-c1ccccc1F
InChIInChI=1S/C13H17FN4/c1-2-3-8-18-13(12(9-15)16-17-18)10-6-4-5-7-11(10)14/h4-7H,2-3,8-9,15H2,1H3
InChIKeyXGKXUANKXYIGCB-UHFFFAOYSA-N
XLogP2.34
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(2-fluorophenyl)-1-(3-methylbutyl)triazol-4-yl]methanamine
CID 82208417
[5-(2-fluorophenyl)-1-(2-methylprop-2-enyl)triazol-4-yl]methanamine
CID 82210868
[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanamine
CID 82208122
[5-(2-fluorophenyl)-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203281
(1-octyl-5-phenyltriazol-4-yl)methanamine
CID 126566340
[5-(2-fluorophenyl)-1-phenyltriazol-4-yl]methanamine
CID 82200276
[1,5-bis(2-fluorophenyl)triazol-4-yl]methanamine
CID 82196565
[5-(2-bromophenyl)-1-butyltriazol-4-yl]methanol
CID 94943947
[1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine
CID 82206097
3-[4-(aminomethyl)-5-(2,3,4-trifluorophenyl)triazol-1-yl]propan-1-ol
CID 82211666
[5-(2-chlorophenyl)-1-ethyltriazol-4-yl]methanamine
CID 82207486
[1-pentyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanamine
CID 94944037

Frequently Asked Questions

What is the IUPAC name of [1-butyl-5-(2-fluorophenyl)triazol-4-yl]methanamine?
The IUPAC name of [1-butyl-5-(2-fluorophenyl)triazol-4-yl]methanamine (CID 82205505) is [1-butyl-5-(2-fluorophenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-butyl-5-(2-fluorophenyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-butyl-5-(2-fluorophenyl)triazol-4-yl]methanamine is CCCCn1nnc(CN)c1-c1ccccc1F.
What is the InChIKey of [1-butyl-5-(2-fluorophenyl)triazol-4-yl]methanamine?
The InChIKey is XGKXUANKXYIGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-2-3-8-18-13(12(9-15)16-17-18)10-6-4-5-7-11(10)14/h4-7H,2-3,8-9,15H2,1H3.
What are the key properties of [1-butyl-5-(2-fluorophenyl)triazol-4-yl]methanamine?
[1-butyl-5-(2-fluorophenyl)triazol-4-yl]methanamine has a molecular weight of 248.30 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-5-(2-fluorophenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 82205505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).