[1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazol-4-yl]methanamine

C17H17FN4O — CID 94946400

IUPAC[1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazol-4-yl]methanamine
SMILESCOc1cccc(-c2c(CN)nnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C17H17FN4O/c1-23-15-7-3-5-13(9-15)17-16(10-19)20-21-22(17)11-12-4-2-6-14(18)8-12/h2-9H,10-11,19H2,1H3
InChIKeyYJOXBFDNIJEJOS-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.60
Rot. Bonds5

About [1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazol-4-yl]methanamine

[1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazol-4-yl]methanamine (PubChem CID 94946400) has the molecular formula C17H17FN4O and a molecular weight of 312.35 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazol-4-yl]methanamine
PubChem CID94946400
Molecular FormulaC17H17FN4O
Molecular Weight312.35 g/mol
Exact Mass312.14
IUPAC Name[1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazol-4-yl]methanamine
SMILESCOc1cccc(-c2c(CN)nnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C17H17FN4O/c1-23-15-7-3-5-13(9-15)17-16(10-19)20-21-22(17)11-12-4-2-6-14(18)8-12/h2-9H,10-11,19H2,1H3
InChIKeyYJOXBFDNIJEJOS-UHFFFAOYSA-N
XLogP2.60
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(3-fluorophenyl)methyl]-5-pyridin-3-yltriazol-4-yl]methanamine
CID 82211840
1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile
CID 94946362
[5-(3-methoxyphenyl)-1-propyltriazol-4-yl]methanamine
CID 82205137
[5-(3-methoxyphenyl)-1-methyltriazol-4-yl]methanamine
CID 82207885
[1-[(3-fluorophenyl)methyl]-5-pyridin-3-yltriazol-4-yl]methanol
CID 82211803
1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56769056
[5-(3-fluorophenyl)-1-methyltriazol-4-yl]methanamine
CID 82207879
[5-(3-methylphenyl)-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203279
3-[1-[(3-fluorophenyl)methyl]-5-methyltriazol-4-yl]propan-1-amine
CID 82211859
[5-cyclohexyl-1-[(3-fluorophenyl)methyl]triazol-4-yl]methanamine
CID 82211827
1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56769060
[5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203283

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazol-4-yl]methanamine?
The IUPAC name of [1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazol-4-yl]methanamine (CID 94946400) is [1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazol-4-yl]methanamine is COc1cccc(-c2c(CN)nnn2Cc2cccc(F)c2)c1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazol-4-yl]methanamine?
The InChIKey is YJOXBFDNIJEJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O/c1-23-15-7-3-5-13(9-15)17-16(10-19)20-21-22(17)11-12-4-2-6-14(18)8-12/h2-9H,10-11,19H2,1H3.
What are the key properties of [1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazol-4-yl]methanamine?
[1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazol-4-yl]methanamine has a molecular weight of 312.35 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 94946400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).