3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-methylbutyl)triazol-4-yl]methanone

C15H25N5O — CID 119635325

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-methylbutyl)triazol-4-yl]methanone
SMILESCC(C)CCn1cc(C(=O)N2CCC3CCC(C2)N3)nn1
InChIInChI=1S/C15H25N5O/c1-11(2)5-8-20-10-14(17-18-20)15(21)19-7-6-12-3-4-13(9-19)16-12/h10-13,16H,3-9H2,1-2H3
InChIKeyZJYGBWVPVHISBS-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.29
Rot. Bonds4

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-methylbutyl)triazol-4-yl]methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-methylbutyl)triazol-4-yl]methanone (PubChem CID 119635325) has the molecular formula C15H25N5O and a molecular weight of 291.40 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-methylbutyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-methylbutyl)triazol-4-yl]methanone
PubChem CID119635325
Molecular FormulaC15H25N5O
Molecular Weight291.40 g/mol
Exact Mass291.21
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-methylbutyl)triazol-4-yl]methanone
SMILESCC(C)CCn1cc(C(=O)N2CCC3CCC(C2)N3)nn1
InChIInChI=1S/C15H25N5O/c1-11(2)5-8-20-10-14(17-18-20)15(21)19-7-6-12-3-4-13(9-19)16-12/h10-13,16H,3-9H2,1-2H3
InChIKeyZJYGBWVPVHISBS-UHFFFAOYSA-N
XLogP1.29
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 124589213
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 124589215
1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354717
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 119483631
[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 124860569
[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 97080819
[1-(2-aminoethyl)triazol-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495450
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone;hydrochloride
CID 119636614
[1-(3-methylbutyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119470313
[2-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride
CID 119434773
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride
CID 119648925
[4-(3-methylbutyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
CID 91642263

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-methylbutyl)triazol-4-yl]methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-methylbutyl)triazol-4-yl]methanone (CID 119635325) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-methylbutyl)triazol-4-yl]methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-methylbutyl)triazol-4-yl]methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-methylbutyl)triazol-4-yl]methanone is CC(C)CCn1cc(C(=O)N2CCC3CCC(C2)N3)nn1.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-methylbutyl)triazol-4-yl]methanone?
The InChIKey is ZJYGBWVPVHISBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O/c1-11(2)5-8-20-10-14(17-18-20)15(21)19-7-6-12-3-4-13(9-19)16-12/h10-13,16H,3-9H2,1-2H3.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-methylbutyl)triazol-4-yl]methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-methylbutyl)triazol-4-yl]methanone has a molecular weight of 291.40 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-methylbutyl)triazol-4-yl]methanone is sourced from PubChem (CID 119635325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).