1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

C13H21N5S — CID 54884885

IUPAC1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCc1nc(C(C)(C)C)sc1C(C)NCc1ncn[nH]1
InChIInChI=1S/C13H21N5S/c1-8(14-6-10-15-7-16-18-10)11-9(2)17-12(19-11)13(3,4)5/h7-8,14H,6H2,1-5H3,(H,15,16,18)
InChIKeyAXSJIVHBTHIIBM-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.72
Rot. Bonds4

About 1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (PubChem CID 54884885) has the molecular formula C13H21N5S and a molecular weight of 279.41 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
PubChem CID54884885
Molecular FormulaC13H21N5S
Molecular Weight279.41 g/mol
Exact Mass279.15
IUPAC Name1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCc1nc(C(C)(C)C)sc1C(C)NCc1ncn[nH]1
InChIInChI=1S/C13H21N5S/c1-8(14-6-10-15-7-16-18-10)11-9(2)17-12(19-11)13(3,4)5/h7-8,14H,6H2,1-5H3,(H,15,16,18)
InChIKeyAXSJIVHBTHIIBM-UHFFFAOYSA-N
XLogP2.72
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The IUPAC name of 1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (CID 54884885) is 1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.
What is the SMILES notation for 1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The canonical SMILES for 1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is Cc1nc(C(C)(C)C)sc1C(C)NCc1ncn[nH]1.
What is the InChIKey of 1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The InChIKey is AXSJIVHBTHIIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5S/c1-8(14-6-10-15-7-16-18-10)11-9(2)17-12(19-11)13(3,4)5/h7-8,14H,6H2,1-5H3,(H,15,16,18).
What are the key properties of 1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine has a molecular weight of 279.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 54884885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).