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

C16H14ClFN4 — CID 94939947

IUPAC[1-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine
SMILESNCc1nnn(-c2cccc(Cl)c2)c1Cc1ccc(F)cc1
InChIInChI=1S/C16H14ClFN4/c17-12-2-1-3-14(9-12)22-16(15(10-19)20-21-22)8-11-4-6-13(18)7-5-11/h1-7,9H,8,10,19H2
InChIKeyJLYDPNNXWSUEKF-UHFFFAOYSA-N
MW316.77 g/mol
LogP3.11
Rot. Bonds4

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

[1-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine (PubChem CID 94939947) has the molecular formula C16H14ClFN4 and a molecular weight of 316.77 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine
PubChem CID94939947
Molecular FormulaC16H14ClFN4
Molecular Weight316.77 g/mol
Exact Mass316.09
IUPAC Name[1-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine
SMILESNCc1nnn(-c2cccc(Cl)c2)c1Cc1ccc(F)cc1
InChIInChI=1S/C16H14ClFN4/c17-12-2-1-3-14(9-12)22-16(15(10-19)20-21-22)8-11-4-6-13(18)7-5-11/h1-7,9H,8,10,19H2
InChIKeyJLYDPNNXWSUEKF-UHFFFAOYSA-N
XLogP3.11
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-ethylphenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine
CID 94938494
[5-(3-chlorophenyl)-1-(3-fluorophenyl)triazol-4-yl]methanamine
CID 82197137
[5-benzyl-1-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine
CID 94943407
5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile
CID 82200377
[1-(3-fluorophenyl)-5-(trichloromethyl)triazol-4-yl]methanamine
CID 94937660
[4-[1-(3-chlorophenyl)tetrazol-5-yl]phenyl]methanamine
CID 82228168
[1-(3-chloro-4-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]methanamine
CID 82195423
3-(3-chlorophenyl)-5-ethyltriazole-4-carbaldehyde
CID 105497106
[5-(3-chlorophenyl)-1-(3-methoxyphenyl)triazol-4-yl]methanamine
CID 94937736
4-[4-(aminomethyl)-5-benzyltriazol-1-yl]-N,N-dimethylaniline
CID 94939643
1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 82200370
5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile
CID 94937449

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine?
The IUPAC name of [1-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine (CID 94939947) is [1-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine is NCc1nnn(-c2cccc(Cl)c2)c1Cc1ccc(F)cc1.
What is the InChIKey of [1-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine?
The InChIKey is JLYDPNNXWSUEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4/c17-12-2-1-3-14(9-12)22-16(15(10-19)20-21-22)8-11-4-6-13(18)7-5-11/h1-7,9H,8,10,19H2.
What are the key properties of [1-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine?
[1-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine has a molecular weight of 316.77 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine is sourced from PubChem (CID 94939947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).