3-methyl-1-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butan-1-one

C16H28N4O — CID 91924099

IUPAC3-methyl-1-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCC(Cc2nncn2C(C)C)C1
InChIInChI=1S/C16H28N4O/c1-12(2)8-16(21)19-7-5-6-14(10-19)9-15-18-17-11-20(15)13(3)4/h11-14H,5-10H2,1-4H3
InChIKeyVCVNTAZBNHRRIJ-UHFFFAOYSA-N
MW292.43 g/mol
LogP2.69
Rot. Bonds5

About 3-methyl-1-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butan-1-one

3-methyl-1-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butan-1-one (PubChem CID 91924099) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 3-methyl-1-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butan-1-one
PubChem CID91924099
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name3-methyl-1-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCC(Cc2nncn2C(C)C)C1
InChIInChI=1S/C16H28N4O/c1-12(2)8-16(21)19-7-5-6-14(10-19)9-15-18-17-11-20(15)13(3)4/h11-14H,5-10H2,1-4H3
InChIKeyVCVNTAZBNHRRIJ-UHFFFAOYSA-N
XLogP2.69
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butan-1-one (CID 91924099) is 3-methyl-1-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butan-1-one is CC(C)CC(=O)N1CCCC(Cc2nncn2C(C)C)C1.
What is the InChIKey of 3-methyl-1-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butan-1-one?
The InChIKey is VCVNTAZBNHRRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-12(2)8-16(21)19-7-5-6-14(10-19)9-15-18-17-11-20(15)13(3)4/h11-14H,5-10H2,1-4H3.
What are the key properties of 3-methyl-1-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butan-1-one?
3-methyl-1-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butan-1-one has a molecular weight of 292.43 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 91924099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).