2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone

C15H20N4O — CID 116599865

IUPAC2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)Cn2cc(CN)nn2)cc1
InChIInChI=1S/C15H20N4O/c1-15(2,3)12-6-4-11(5-7-12)14(20)10-19-9-13(8-16)17-18-19/h4-7,9H,8,10,16H2,1-3H3
InChIKeyBKTONAQJDHOECY-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.92
Rot. Bonds4

About 2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone

2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone (PubChem CID 116599865) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone
PubChem CID116599865
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)Cn2cc(CN)nn2)cc1
InChIInChI=1S/C15H20N4O/c1-15(2,3)12-6-4-11(5-7-12)14(20)10-19-9-13(8-16)17-18-19/h4-7,9H,8,10,16H2,1-3H3
InChIKeyBKTONAQJDHOECY-UHFFFAOYSA-N
XLogP1.92
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butylphenyl)propan-2-one
CID 116599800
2-[4-(aminomethyl)triazol-1-yl]-1-(3-fluorophenyl)ethanone
CID 116599827
N-[2-[4-(aminomethyl)triazol-1-yl]acetyl]benzamide
CID 62056005
2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-dimethylpropyl)acetamide
CID 115459566
2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone
CID 116599735
2-[4-(aminomethyl)triazol-1-yl]-N-methyl-N-(2-methylbutan-2-yl)acetamide
CID 113314194
2-[4-(aminomethyl)triazol-1-yl]-N,N-diethylacetamide
CID 62055542
2-(4-pentyltriazol-1-yl)-1-phenylethanone
CID 139241367
2-[4-(aminomethyl)triazol-1-yl]-1-(2,3-dichlorophenyl)ethanone
CID 116599731
2-[4-(aminomethyl)triazol-1-yl]-N-ethyl-N-methylacetamide
CID 62053781
2-[4-(aminomethyl)triazol-1-yl]-N-(ethylcarbamoyl)acetamide
CID 62054135
1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one
CID 116599782

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone (CID 116599865) is 2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone is CC(C)(C)c1ccc(C(=O)Cn2cc(CN)nn2)cc1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone?
The InChIKey is BKTONAQJDHOECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-15(2,3)12-6-4-11(5-7-12)14(20)10-19-9-13(8-16)17-18-19/h4-7,9H,8,10,16H2,1-3H3.
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone?
2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone has a molecular weight of 272.35 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone is sourced from PubChem (CID 116599865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).