1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butylphenyl)propan-2-one

C16H22N4O — CID 116599800

IUPAC1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butylphenyl)propan-2-one
SMILESCC(C)(C)c1ccc(CC(=O)Cn2cc(CN)nn2)cc1
InChIInChI=1S/C16H22N4O/c1-16(2,3)13-6-4-12(5-7-13)8-15(21)11-20-10-14(9-17)18-19-20/h4-7,10H,8-9,11,17H2,1-3H3
InChIKeyMVIQRIGIRGOBBD-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.85
Rot. Bonds5

About 1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butylphenyl)propan-2-one

1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butylphenyl)propan-2-one (PubChem CID 116599800) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butylphenyl)propan-2-one
PubChem CID116599800
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butylphenyl)propan-2-one
SMILESCC(C)(C)c1ccc(CC(=O)Cn2cc(CN)nn2)cc1
InChIInChI=1S/C16H22N4O/c1-16(2,3)13-6-4-12(5-7-13)8-15(21)11-20-10-14(9-17)18-19-20/h4-7,10H,8-9,11,17H2,1-3H3
InChIKeyMVIQRIGIRGOBBD-UHFFFAOYSA-N
XLogP1.85
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone
CID 116599865
1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one
CID 116599782
1-[4-(aminomethyl)triazol-1-yl]-3-(2,6-difluorophenyl)propan-2-one
CID 114935482
1-[4-(aminomethyl)triazol-1-yl]nonan-2-one
CID 116599685
2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-dimethylpropyl)acetamide
CID 115459566
2-[4-(aminomethyl)triazol-1-yl]-N-methyl-N-(2-methylbutan-2-yl)acetamide
CID 113314194
1-[4-(aminomethyl)triazol-1-yl]-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 116599907
2-[4-(aminomethyl)triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 62053793
2-[4-(aminomethyl)triazol-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 62054458
N-[2-[4-(aminomethyl)triazol-1-yl]acetyl]benzamide
CID 62056005
2-[4-(aminomethyl)triazol-1-yl]-N,N-diethylacetamide
CID 62055542
4-[2-(4-tert-butylphenyl)ethyl]-1-ethyltriazole
CID 112718137

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butylphenyl)propan-2-one?
The IUPAC name of 1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butylphenyl)propan-2-one (CID 116599800) is 1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butylphenyl)propan-2-one.
What is the SMILES notation for 1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butylphenyl)propan-2-one?
The canonical SMILES for 1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butylphenyl)propan-2-one is CC(C)(C)c1ccc(CC(=O)Cn2cc(CN)nn2)cc1.
What is the InChIKey of 1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butylphenyl)propan-2-one?
The InChIKey is MVIQRIGIRGOBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-16(2,3)13-6-4-12(5-7-13)8-15(21)11-20-10-14(9-17)18-19-20/h4-7,10H,8-9,11,17H2,1-3H3.
What are the key properties of 1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butylphenyl)propan-2-one?
1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butylphenyl)propan-2-one has a molecular weight of 286.38 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butylphenyl)propan-2-one is sourced from PubChem (CID 116599800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).