1-(cyclopropylmethylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one

C13H22N4O — CID 116557797

IUPAC1-(cyclopropylmethylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
SMILESCC(C)Cn1ncnc1CC(=O)CNCC1CC1
InChIInChI=1S/C13H22N4O/c1-10(2)8-17-13(15-9-16-17)5-12(18)7-14-6-11-3-4-11/h9-11,14H,3-8H2,1-2H3
InChIKeyVJDOOHPKFCEMOX-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.05
Rot. Bonds8

About 1-(cyclopropylmethylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one

1-(cyclopropylmethylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one (PubChem CID 116557797) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-(cyclopropylmethylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
PubChem CID116557797
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-(cyclopropylmethylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
SMILESCC(C)Cn1ncnc1CC(=O)CNCC1CC1
InChIInChI=1S/C13H22N4O/c1-10(2)8-17-13(15-9-16-17)5-12(18)7-14-6-11-3-4-11/h9-11,14H,3-8H2,1-2H3
InChIKeyVJDOOHPKFCEMOX-UHFFFAOYSA-N
XLogP1.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(prop-2-enylamino)propan-2-one
CID 116589922
4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 114981841
6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 116572141
1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 112574058
1-(4-methylphenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 66064586
1-(cyclopropylmethylamino)-3-(1-propylimidazol-2-yl)propan-2-one
CID 116557654
1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-methoxyethylamino)propan-2-one
CID 116591587
1-[5-(aminomethyl)oxolan-2-yl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 116589311
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one
CID 105110644
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one
CID 105110656
2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 102698021
1-(cyclopropylmethylamino)-3-(1-methylpyrazol-4-yl)propan-2-one
CID 116557707

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one?
The IUPAC name of 1-(cyclopropylmethylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one (CID 116557797) is 1-(cyclopropylmethylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one.
What is the SMILES notation for 1-(cyclopropylmethylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one?
The canonical SMILES for 1-(cyclopropylmethylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one is CC(C)Cn1ncnc1CC(=O)CNCC1CC1.
What is the InChIKey of 1-(cyclopropylmethylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one?
The InChIKey is VJDOOHPKFCEMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-10(2)8-17-13(15-9-16-17)5-12(18)7-14-6-11-3-4-11/h9-11,14H,3-8H2,1-2H3.
What are the key properties of 1-(cyclopropylmethylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one?
1-(cyclopropylmethylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one has a molecular weight of 250.35 g/mol, XLogP of 1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one is sourced from PubChem (CID 116557797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).