[5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazol-4-yl]methanamine

C16H13FN4O2 — CID 71692518

IUPAC[5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazol-4-yl]methanamine
SMILESNCc1nnn(-c2ccc(F)cc2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13FN4O2/c17-11-2-4-12(5-3-11)21-16(13(8-18)19-20-21)10-1-6-14-15(7-10)23-9-22-14/h1-7H,8-9,18H2
InChIKeyCSGNLUHOXMNPQP-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.26
Rot. Bonds3

About [5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazol-4-yl]methanamine

[5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazol-4-yl]methanamine (PubChem CID 71692518) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazol-4-yl]methanamine
PubChem CID71692518
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC Name[5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazol-4-yl]methanamine
SMILESNCc1nnn(-c2ccc(F)cc2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13FN4O2/c17-11-2-4-12(5-3-11)21-16(13(8-18)19-20-21)10-1-6-14-15(7-10)23-9-22-14/h1-7H,8-9,18H2
InChIKeyCSGNLUHOXMNPQP-UHFFFAOYSA-N
XLogP2.26
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(1,3-benzodioxol-5-yl)-1-benzyltriazol-4-yl]methanamine
CID 94943131
5-(1,3-benzodioxol-5-yl)-3-bromo-1-(4-fluorophenyl)pyrazole
CID 54763252
[1-(1,3-benzodioxol-5-yl)-5-pentan-3-yltriazol-4-yl]methanamine
CID 82196951
[1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazol-4-yl]methanamine
CID 82196954
4-(chloromethyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)triazole
CID 56769745
1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 94937536
1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbonitrile
CID 94937535
[5-(1,3-benzodioxol-5-yl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanol
CID 71692533
[1-(2,3-dimethylphenyl)-5-(4-fluorophenyl)triazol-4-yl]methanamine
CID 82195761
[1-(3,4-dimethylphenyl)-5-(4-methylphenyl)triazol-4-yl]methanamine
CID 82196160
6-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
CID 50786912
[1-cyclopropyl-5-(4-fluorophenyl)triazol-4-yl]methanamine
CID 105490807

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazol-4-yl]methanamine?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazol-4-yl]methanamine (CID 71692518) is [5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazol-4-yl]methanamine?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazol-4-yl]methanamine is NCc1nnn(-c2ccc(F)cc2)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazol-4-yl]methanamine?
The InChIKey is CSGNLUHOXMNPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2/c17-11-2-4-12(5-3-11)21-16(13(8-18)19-20-21)10-1-6-14-15(7-10)23-9-22-14/h1-7H,8-9,18H2.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazol-4-yl]methanamine?
[5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazol-4-yl]methanamine has a molecular weight of 312.30 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 71692518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).