[5-[(E)-2-(4-chlorophenyl)ethenyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine

C14H12ClN5S — CID 94962604

IUPAC[5-[(E)-2-(4-chlorophenyl)ethenyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
SMILESNCc1nnn(-c2nccs2)c1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN5S/c15-11-4-1-10(2-5-11)3-6-13-12(9-16)18-19-20(13)14-17-7-8-21-14/h1-8H,9,16H2/b6-3+
InChIKeyBJLGXIYZENCCAS-ZZXKWVIFSA-N
MW317.81 g/mol
LogP3.01
Rot. Bonds4

About [5-[(E)-2-(4-chlorophenyl)ethenyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine

[5-[(E)-2-(4-chlorophenyl)ethenyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine (PubChem CID 94962604) has the molecular formula C14H12ClN5S and a molecular weight of 317.81 g/mol. Its IUPAC name is [5-[(E)-2-(4-chlorophenyl)ethenyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-[(E)-2-(4-chlorophenyl)ethenyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
PubChem CID94962604
Molecular FormulaC14H12ClN5S
Molecular Weight317.81 g/mol
Exact Mass317.05
IUPAC Name[5-[(E)-2-(4-chlorophenyl)ethenyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
SMILESNCc1nnn(-c2nccs2)c1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN5S/c15-11-4-1-10(2-5-11)3-6-13-12(9-16)18-19-20(13)14-17-7-8-21-14/h1-8H,9,16H2/b6-3+
InChIKeyBJLGXIYZENCCAS-ZZXKWVIFSA-N
XLogP3.01
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.81
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-[(E)-2-(4-chlorophenyl)ethenyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine with MolForge

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Related Compounds

[5-[(E)-2-(4-chlorophenyl)ethenyl]-1-ethyltriazol-4-yl]methanamine
CID 82207512
[1-(4-methylphenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazol-4-yl]methanamine
CID 82199235
[5-(2-methylpropyl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 82220922
[5-(methoxymethyl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 82220951
[5-[(4-chlorophenyl)methyl]-2-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 136922999
[5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 82220928
[5-[(4-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 94962601
[5-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]methanol
CID 94962651
[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-prop-2-enyltriazol-4-yl]methanamine
CID 82204774
[5-(2-fluorophenyl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanol
CID 82220821
4-chloro-3-(2,2-dimethylpropyl)-1-(1,3-thiazol-2-yl)pyrazol-5-amine
CID 82880631
[1-(4-chlorophenyl)-5-propyltriazol-4-yl]methanamine
CID 82200808

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-2-(4-chlorophenyl)ethenyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine?
The IUPAC name of [5-[(E)-2-(4-chlorophenyl)ethenyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine (CID 94962604) is [5-[(E)-2-(4-chlorophenyl)ethenyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine.
What is the SMILES notation for [5-[(E)-2-(4-chlorophenyl)ethenyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine?
The canonical SMILES for [5-[(E)-2-(4-chlorophenyl)ethenyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine is NCc1nnn(-c2nccs2)c1/C=C/c1ccc(Cl)cc1.
What is the InChIKey of [5-[(E)-2-(4-chlorophenyl)ethenyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine?
The InChIKey is BJLGXIYZENCCAS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H12ClN5S/c15-11-4-1-10(2-5-11)3-6-13-12(9-16)18-19-20(13)14-17-7-8-21-14/h1-8H,9,16H2/b6-3+.
What are the key properties of [5-[(E)-2-(4-chlorophenyl)ethenyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine?
[5-[(E)-2-(4-chlorophenyl)ethenyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine has a molecular weight of 317.81 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-(4-chlorophenyl)ethenyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine is sourced from PubChem (CID 94962604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).