4-amino-1-(1-methyltriazol-4-yl)-3-phenylbutan-2-one

C13H16N4O — CID 107061986

IUPAC4-amino-1-(1-methyltriazol-4-yl)-3-phenylbutan-2-one
SMILESCn1cc(CC(=O)C(CN)c2ccccc2)nn1
InChIInChI=1S/C13H16N4O/c1-17-9-11(15-16-17)7-13(18)12(8-14)10-5-3-2-4-6-10/h2-6,9,12H,7-8,14H2,1H3
InChIKeyJNQHSEKONGCHAL-UHFFFAOYSA-N
MW244.30 g/mol
LogP0.67
Rot. Bonds5

About 4-amino-1-(1-methyltriazol-4-yl)-3-phenylbutan-2-one

4-amino-1-(1-methyltriazol-4-yl)-3-phenylbutan-2-one (PubChem CID 107061986) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 4-amino-1-(1-methyltriazol-4-yl)-3-phenylbutan-2-one.

Molecular Properties

Compound Name4-amino-1-(1-methyltriazol-4-yl)-3-phenylbutan-2-one
PubChem CID107061986
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name4-amino-1-(1-methyltriazol-4-yl)-3-phenylbutan-2-one
SMILESCn1cc(CC(=O)C(CN)c2ccccc2)nn1
InChIInChI=1S/C13H16N4O/c1-17-9-11(15-16-17)7-13(18)12(8-14)10-5-3-2-4-6-10/h2-6,9,12H,7-8,14H2,1H3
InChIKeyJNQHSEKONGCHAL-UHFFFAOYSA-N
XLogP0.67
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methyltriazol-4-yl)-1-phenylethanone
CID 107046867
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
4-amino-3-phenyl-1-pyridin-4-ylbutan-2-one
CID 116567147
3-(methylamino)-1-(1-methyltriazol-4-yl)butan-2-one
CID 107061961
1-amino-2-phenylhexan-3-one
CID 116566947
3-methoxy-4-methyl-1-(1-methyltriazol-4-yl)pentan-2-one
CID 107047490
3-ethoxy-1-(1-methyltriazol-4-yl)butan-2-one
CID 107047079
2-(1-methyltriazol-4-yl)-1-(1-phenylcyclopropyl)ethanone
CID 107047017
(1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79033159
(1R)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79032580
1-[1-(aminomethyl)cyclopropyl]-2-(1-methyltriazol-4-yl)ethanone
CID 107062385
N-methyl-2-(1-methyltriazol-4-yl)-1-phenylethanamine
CID 107048557

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(1-methyltriazol-4-yl)-3-phenylbutan-2-one?
The IUPAC name of 4-amino-1-(1-methyltriazol-4-yl)-3-phenylbutan-2-one (CID 107061986) is 4-amino-1-(1-methyltriazol-4-yl)-3-phenylbutan-2-one.
What is the SMILES notation for 4-amino-1-(1-methyltriazol-4-yl)-3-phenylbutan-2-one?
The canonical SMILES for 4-amino-1-(1-methyltriazol-4-yl)-3-phenylbutan-2-one is Cn1cc(CC(=O)C(CN)c2ccccc2)nn1.
What is the InChIKey of 4-amino-1-(1-methyltriazol-4-yl)-3-phenylbutan-2-one?
The InChIKey is JNQHSEKONGCHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-17-9-11(15-16-17)7-13(18)12(8-14)10-5-3-2-4-6-10/h2-6,9,12H,7-8,14H2,1H3.
What are the key properties of 4-amino-1-(1-methyltriazol-4-yl)-3-phenylbutan-2-one?
4-amino-1-(1-methyltriazol-4-yl)-3-phenylbutan-2-one has a molecular weight of 244.30 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(1-methyltriazol-4-yl)-3-phenylbutan-2-one is sourced from PubChem (CID 107061986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).