3-[4-(aminomethyl)-5-(2,3,4-trifluorophenyl)triazol-1-yl]propan-1-ol

C12H13F3N4O — CID 82211666

IUPAC3-[4-(aminomethyl)-5-(2,3,4-trifluorophenyl)triazol-1-yl]propan-1-ol
SMILESNCc1nnn(CCCO)c1-c1ccc(F)c(F)c1F
InChIInChI=1S/C12H13F3N4O/c13-8-3-2-7(10(14)11(8)15)12-9(6-16)17-18-19(12)4-1-5-20/h2-3,20H,1,4-6,16H2
InChIKeyULQVPYPPWVODAU-UHFFFAOYSA-N
MW286.26 g/mol
LogP1.20
Rot. Bonds5

About 3-[4-(aminomethyl)-5-(2,3,4-trifluorophenyl)triazol-1-yl]propan-1-ol

3-[4-(aminomethyl)-5-(2,3,4-trifluorophenyl)triazol-1-yl]propan-1-ol (PubChem CID 82211666) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-5-(2,3,4-trifluorophenyl)triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(aminomethyl)-5-(2,3,4-trifluorophenyl)triazol-1-yl]propan-1-ol
PubChem CID82211666
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name3-[4-(aminomethyl)-5-(2,3,4-trifluorophenyl)triazol-1-yl]propan-1-ol
SMILESNCc1nnn(CCCO)c1-c1ccc(F)c(F)c1F
InChIInChI=1S/C12H13F3N4O/c13-8-3-2-7(10(14)11(8)15)12-9(6-16)17-18-19(12)4-1-5-20/h2-3,20H,1,4-6,16H2
InChIKeyULQVPYPPWVODAU-UHFFFAOYSA-N
XLogP1.20
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[1-ethyl-5-(2,3,4-trifluorophenyl)triazol-4-yl]methanamine
CID 82207516
[1-butyl-5-(2-fluorophenyl)triazol-4-yl]methanamine
CID 82205505
3-[5-(2-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol
CID 94946313
2-[4-(aminomethyl)-5-(2-methoxyphenyl)triazol-1-yl]ethanol
CID 82210106
[5-(2-fluorophenyl)-1-(3-methylbutyl)triazol-4-yl]methanamine
CID 82208417
2-[4-(aminomethyl)-5-(3-chlorophenyl)triazol-1-yl]ethanol
CID 82210126
2-[5-(2,3,4-trifluorophenyl)tetrazol-1-yl]ethanamine
CID 107935487
[5-(2-fluorophenyl)-1-(2-methylprop-2-enyl)triazol-4-yl]methanamine
CID 82210868
2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]ethanol
CID 82210098
3-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol
CID 94946315
[5-(3,4-difluorophenyl)-1-methyltriazol-4-yl]methanamine
CID 82207937
[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanamine
CID 82208122

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-5-(2,3,4-trifluorophenyl)triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-(aminomethyl)-5-(2,3,4-trifluorophenyl)triazol-1-yl]propan-1-ol (CID 82211666) is 3-[4-(aminomethyl)-5-(2,3,4-trifluorophenyl)triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(aminomethyl)-5-(2,3,4-trifluorophenyl)triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-(aminomethyl)-5-(2,3,4-trifluorophenyl)triazol-1-yl]propan-1-ol is NCc1nnn(CCCO)c1-c1ccc(F)c(F)c1F.
What is the InChIKey of 3-[4-(aminomethyl)-5-(2,3,4-trifluorophenyl)triazol-1-yl]propan-1-ol?
The InChIKey is ULQVPYPPWVODAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c13-8-3-2-7(10(14)11(8)15)12-9(6-16)17-18-19(12)4-1-5-20/h2-3,20H,1,4-6,16H2.
What are the key properties of 3-[4-(aminomethyl)-5-(2,3,4-trifluorophenyl)triazol-1-yl]propan-1-ol?
3-[4-(aminomethyl)-5-(2,3,4-trifluorophenyl)triazol-1-yl]propan-1-ol has a molecular weight of 286.26 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-5-(2,3,4-trifluorophenyl)triazol-1-yl]propan-1-ol is sourced from PubChem (CID 82211666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).