[5-[(4-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine

C15H17N5OS — CID 94962601

IUPAC[5-[(4-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
SMILESCCc1ccc(OCc2c(CN)nnn2-c2nccs2)cc1
InChIInChI=1S/C15H17N5OS/c1-2-11-3-5-12(6-4-11)21-10-14-13(9-16)18-19-20(14)15-17-7-8-22-15/h3-8H,2,9-10,16H2,1H3
InChIKeySKMLRWDXFDYSDV-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.32
Rot. Bonds6

About [5-[(4-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine

[5-[(4-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine (PubChem CID 94962601) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is [5-[(4-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-[(4-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
PubChem CID94962601
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name[5-[(4-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
SMILESCCc1ccc(OCc2c(CN)nnn2-c2nccs2)cc1
InChIInChI=1S/C15H17N5OS/c1-2-11-3-5-12(6-4-11)21-10-14-13(9-16)18-19-20(14)15-17-7-8-22-15/h3-8H,2,9-10,16H2,1H3
InChIKeySKMLRWDXFDYSDV-UHFFFAOYSA-N
XLogP2.32
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine?
The IUPAC name of [5-[(4-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine (CID 94962601) is [5-[(4-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine.
What is the SMILES notation for [5-[(4-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine?
The canonical SMILES for [5-[(4-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine is CCc1ccc(OCc2c(CN)nnn2-c2nccs2)cc1.
What is the InChIKey of [5-[(4-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine?
The InChIKey is SKMLRWDXFDYSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-2-11-3-5-12(6-4-11)21-10-14-13(9-16)18-19-20(14)15-17-7-8-22-15/h3-8H,2,9-10,16H2,1H3.
What are the key properties of [5-[(4-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine?
[5-[(4-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine has a molecular weight of 315.40 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine is sourced from PubChem (CID 94962601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).