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

C11H17N7O — CID 116599907

IUPAC1-[4-(aminomethyl)triazol-1-yl]-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
SMILESCC(C)n1ncnc1CC(=O)Cn1cc(CN)nn1
InChIInChI=1S/C11H17N7O/c1-8(2)18-11(13-7-14-18)3-10(19)6-17-5-9(4-12)15-16-17/h5,7-8H,3-4,6,12H2,1-2H3
InChIKeyOAIUDNCNNYYHLY-UHFFFAOYSA-N
MW263.31 g/mol
LogP-0.28
Rot. Bonds6

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

1-[4-(aminomethyl)triazol-1-yl]-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one (PubChem CID 116599907) has the molecular formula C11H17N7O and a molecular weight of 263.31 g/mol. Its IUPAC name is 1-[4-(aminomethyl)triazol-1-yl]-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)triazol-1-yl]-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
PubChem CID116599907
Molecular FormulaC11H17N7O
Molecular Weight263.31 g/mol
Exact Mass263.15
IUPAC Name1-[4-(aminomethyl)triazol-1-yl]-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
SMILESCC(C)n1ncnc1CC(=O)Cn1cc(CN)nn1
InChIInChI=1S/C11H17N7O/c1-8(2)18-11(13-7-14-18)3-10(19)6-17-5-9(4-12)15-16-17/h5,7-8H,3-4,6,12H2,1-2H3
InChIKeyOAIUDNCNNYYHLY-UHFFFAOYSA-N
XLogP-0.28
TPSA104.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-(aminomethyl)triazol-1-yl]-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one with MolForge

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Related Compounds

2-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]ethanamine
CID 116641967
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
1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butylphenyl)propan-2-one
CID 116599800
4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one
CID 103023319
1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 79493427
(2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid
CID 106702633
1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(prop-2-ynylamino)propan-2-one
CID 116589636
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]-propan-2-ylamino]acetic acid
CID 113314113
1-[4-(aminomethyl)triazol-1-yl]-5-methoxy-3-methylpentan-2-one
CID 116599756
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate
CID 115459166
1-[4-(aminomethyl)triazol-1-yl]-3-(5-bromothiophen-2-yl)propan-2-one
CID 116599647

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)triazol-1-yl]-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one?
The IUPAC name of 1-[4-(aminomethyl)triazol-1-yl]-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one (CID 116599907) is 1-[4-(aminomethyl)triazol-1-yl]-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one.
What is the SMILES notation for 1-[4-(aminomethyl)triazol-1-yl]-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one?
The canonical SMILES for 1-[4-(aminomethyl)triazol-1-yl]-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one is CC(C)n1ncnc1CC(=O)Cn1cc(CN)nn1.
What is the InChIKey of 1-[4-(aminomethyl)triazol-1-yl]-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one?
The InChIKey is OAIUDNCNNYYHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N7O/c1-8(2)18-11(13-7-14-18)3-10(19)6-17-5-9(4-12)15-16-17/h5,7-8H,3-4,6,12H2,1-2H3.
What are the key properties of 1-[4-(aminomethyl)triazol-1-yl]-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one?
1-[4-(aminomethyl)triazol-1-yl]-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one has a molecular weight of 263.31 g/mol, XLogP of -0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)triazol-1-yl]-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one is sourced from PubChem (CID 116599907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).