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

C12H19N5S — CID 115683967

IUPACN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCC(C)(C)c1nc(CNCCc2ncn[nH]2)cs1
InChIInChI=1S/C12H19N5S/c1-12(2,3)11-16-9(7-18-11)6-13-5-4-10-14-8-15-17-10/h7-8,13H,4-6H2,1-3H3,(H,14,15,17)
InChIKeyVCALUBNEODIKQT-UHFFFAOYSA-N
MW265.39 g/mol
LogP1.89
Rot. Bonds5

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

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 115683967) has the molecular formula C12H19N5S and a molecular weight of 265.39 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID115683967
Molecular FormulaC12H19N5S
Molecular Weight265.39 g/mol
Exact Mass265.14
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCC(C)(C)c1nc(CNCCc2ncn[nH]2)cs1
InChIInChI=1S/C12H19N5S/c1-12(2,3)11-16-9(7-18-11)6-13-5-4-10-14-8-15-17-10/h7-8,13H,4-6H2,1-3H3,(H,14,15,17)
InChIKeyVCALUBNEODIKQT-UHFFFAOYSA-N
XLogP1.89
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 115592117
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106396454
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N',N'-diethylethane-1,2-diamine
CID 115591920
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1H-pyrazol-5-yl)methanamine
CID 115607824
6-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]hexan-1-ol
CID 103924140
N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545961
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1H-pyrazol-4-yl)methanamine
CID 115603242
N-[2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]ethyl]methanesulfonamide
CID 49463526
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylmethanamine
CID 115586423
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine
CID 115614174
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 115629587
N-(pyridin-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546351

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (CID 115683967) is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is CC(C)(C)c1nc(CNCCc2ncn[nH]2)cs1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is VCALUBNEODIKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5S/c1-12(2,3)11-16-9(7-18-11)6-13-5-4-10-14-8-15-17-10/h7-8,13H,4-6H2,1-3H3,(H,14,15,17).
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 265.39 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 115683967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).