4-amino-4-cyclopropyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one

C10H16N4O — CID 116608862

IUPAC4-amino-4-cyclopropyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
SMILESCn1ncnc1CC(=O)CC(N)C1CC1
InChIInChI=1S/C10H16N4O/c1-14-10(12-6-13-14)5-8(15)4-9(11)7-2-3-7/h6-7,9H,2-5,11H2,1H3
InChIKeyOROMLPQTOCOMGM-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.05
Rot. Bonds5

About 4-amino-4-cyclopropyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one

4-amino-4-cyclopropyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one (PubChem CID 116608862) has the molecular formula C10H16N4O and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-amino-4-cyclopropyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one.

Molecular Properties

Compound Name4-amino-4-cyclopropyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
PubChem CID116608862
Molecular FormulaC10H16N4O
Molecular Weight208.26 g/mol
Exact Mass208.13
IUPAC Name4-amino-4-cyclopropyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
SMILESCn1ncnc1CC(=O)CC(N)C1CC1
InChIInChI=1S/C10H16N4O/c1-14-10(12-6-13-14)5-8(15)4-9(11)7-2-3-7/h6-7,9H,2-5,11H2,1H3
InChIKeyOROMLPQTOCOMGM-UHFFFAOYSA-N
XLogP0.05
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
CID 116551792
4-(ethylamino)-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116566819
5-methoxy-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 105109399
1-[1-(aminomethyl)cyclohexyl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 116614448
1-(4-aminophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 116549596
4-amino-4-cyclopropyl-1-pyridin-4-ylbutan-2-one
CID 116608929
1-(2-aminoethoxy)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 116591027
1-amino-1-cyclopropyl-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103024109
5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 79952995
1-[2-(aminomethyl)cyclohexyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 116584681
1-amino-3-(2-methyl-1,2,4-triazol-3-yl)-1-thiophen-2-ylpropan-2-one
CID 116601651
5-(methylamino)-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116555705

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-cyclopropyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one?
The IUPAC name of 4-amino-4-cyclopropyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one (CID 116608862) is 4-amino-4-cyclopropyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one.
What is the SMILES notation for 4-amino-4-cyclopropyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one?
The canonical SMILES for 4-amino-4-cyclopropyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one is Cn1ncnc1CC(=O)CC(N)C1CC1.
What is the InChIKey of 4-amino-4-cyclopropyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one?
The InChIKey is OROMLPQTOCOMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O/c1-14-10(12-6-13-14)5-8(15)4-9(11)7-2-3-7/h6-7,9H,2-5,11H2,1H3.
What are the key properties of 4-amino-4-cyclopropyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one?
4-amino-4-cyclopropyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one has a molecular weight of 208.26 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-cyclopropyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one is sourced from PubChem (CID 116608862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).