1-[1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]triazol-4-yl]ethanamine

C15H17N5S — CID 114419689

IUPAC1-[1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]triazol-4-yl]ethanamine
SMILESCc1ccc(-c2nc(Cn3cc(C(C)N)nn3)cs2)cc1
InChIInChI=1S/C15H17N5S/c1-10-3-5-12(6-4-10)15-17-13(9-21-15)7-20-8-14(11(2)16)18-19-20/h3-6,8-9,11H,7,16H2,1-2H3
InChIKeyUQVCJXWJJFBNDI-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.78
Rot. Bonds4

About 1-[1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]triazol-4-yl]ethanamine

1-[1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]triazol-4-yl]ethanamine (PubChem CID 114419689) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-[1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]triazol-4-yl]ethanamine
PubChem CID114419689
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name1-[1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]triazol-4-yl]ethanamine
SMILESCc1ccc(-c2nc(Cn3cc(C(C)N)nn3)cs2)cc1
InChIInChI=1S/C15H17N5S/c1-10-3-5-12(6-4-10)15-17-13(9-21-15)7-20-8-14(11(2)16)18-19-20/h3-6,8-9,11H,7,16H2,1-2H3
InChIKeyUQVCJXWJJFBNDI-UHFFFAOYSA-N
XLogP2.78
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine
CID 114419617
1-[1-[(4-methyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]ethanamine
CID 114419873
1-[(2-phenyl-1,3-thiazol-4-yl)methyl]triazol-4-amine
CID 79530510
1-[1-(thiophen-3-ylmethyl)triazol-4-yl]ethanamine
CID 114420053
1-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]ethanamine
CID 114419756
1-[1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]triazol-4-yl]ethanamine
CID 114420028
1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]butan-1-amine
CID 106229143
7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 114419848
1-[1-[(4-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419662
4-[[4-(1-aminoethyl)triazol-1-yl]methyl]phenol
CID 114419757
1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine
CID 114419523
1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]propan-1-amine
CID 106228344

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]triazol-4-yl]ethanamine?
The IUPAC name of 1-[1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]triazol-4-yl]ethanamine (CID 114419689) is 1-[1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]triazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]triazol-4-yl]ethanamine is Cc1ccc(-c2nc(Cn3cc(C(C)N)nn3)cs2)cc1.
What is the InChIKey of 1-[1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]triazol-4-yl]ethanamine?
The InChIKey is UQVCJXWJJFBNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-10-3-5-12(6-4-10)15-17-13(9-21-15)7-20-8-14(11(2)16)18-19-20/h3-6,8-9,11H,7,16H2,1-2H3.
What are the key properties of 1-[1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]triazol-4-yl]ethanamine?
1-[1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]triazol-4-yl]ethanamine has a molecular weight of 299.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 114419689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).