2-methyl-1-[2-(1-methyl-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one

C14H21N5O2 — CID 131684142

IUPAC2-methyl-1-[2-(1-methyl-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC2(CN(C(=O)c3ncn(C)n3)C2)C1
InChIInChI=1S/C14H21N5O2/c1-10(2)12(20)18-5-4-14(6-18)7-19(8-14)13(21)11-15-9-17(3)16-11/h9-10H,4-8H2,1-3H3
InChIKeyACQOKPMXKFBCIO-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.15
Rot. Bonds2

About 2-methyl-1-[2-(1-methyl-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one

2-methyl-1-[2-(1-methyl-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one (PubChem CID 131684142) has the molecular formula C14H21N5O2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-methyl-1-[2-(1-methyl-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-(1-methyl-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one
PubChem CID131684142
Molecular FormulaC14H21N5O2
Molecular Weight291.35 g/mol
Exact Mass291.17
IUPAC Name2-methyl-1-[2-(1-methyl-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC2(CN(C(=O)c3ncn(C)n3)C2)C1
InChIInChI=1S/C14H21N5O2/c1-10(2)12(20)18-5-4-14(6-18)7-19(8-14)13(21)11-15-9-17(3)16-11/h9-10H,4-8H2,1-3H3
InChIKeyACQOKPMXKFBCIO-UHFFFAOYSA-N
XLogP0.15
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(1-methyl-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[2-(1-methyl-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one (CID 131684142) is 2-methyl-1-[2-(1-methyl-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[2-(1-methyl-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[2-(1-methyl-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one is CC(C)C(=O)N1CCC2(CN(C(=O)c3ncn(C)n3)C2)C1.
What is the InChIKey of 2-methyl-1-[2-(1-methyl-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one?
The InChIKey is ACQOKPMXKFBCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-10(2)12(20)18-5-4-14(6-18)7-19(8-14)13(21)11-15-9-17(3)16-11/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-methyl-1-[2-(1-methyl-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one?
2-methyl-1-[2-(1-methyl-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one has a molecular weight of 291.35 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(1-methyl-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one is sourced from PubChem (CID 131684142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).