2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

C14H21N5O2 — CID 72913400

IUPAC2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C(CCCn1cncn1)N1CCC2(CCCNC2=O)C1
InChIInChI=1S/C14H21N5O2/c20-12(3-1-7-19-11-15-10-17-19)18-8-5-14(9-18)4-2-6-16-13(14)21/h10-11H,1-9H2,(H,16,21)
InChIKeyYCTPPUQLOQBGLN-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.19
Rot. Bonds4

About 2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 72913400) has the molecular formula C14H21N5O2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
PubChem CID72913400
Molecular FormulaC14H21N5O2
Molecular Weight291.35 g/mol
Exact Mass291.17
IUPAC Name2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C(CCCn1cncn1)N1CCC2(CCCNC2=O)C1
InChIInChI=1S/C14H21N5O2/c20-12(3-1-7-19-11-15-10-17-19)18-8-5-14(9-18)4-2-6-16-13(14)21/h10-11H,1-9H2,(H,16,21)
InChIKeyYCTPPUQLOQBGLN-UHFFFAOYSA-N
XLogP0.19
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[3-(1,2,4-Triazol-1-ylmethyl)piperidin-1-yl]propyl]pyrrolidin-2-one
CID 53619246
7-methyl-2-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 56743510
7-propyl-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72852632
7-(cyclopropylmethyl)-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72866575
7-cyclopentyl-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72910316
7-isopropyl-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72918675
2-(1H-tetrazol-1-ylacetyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72848452
7-(2-methoxyethyl)-2-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72885864
7-methyl-2-[4-(1H-tetrazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 56739421
N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-4-piperidinyl}propanamide
CID 45208623
N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-4-piperidinyl}propanamide
CID 45240687
1-ethyl-3-methyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]piperidine-3-carboxamide
CID 50983903

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one (CID 72913400) is 2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one is O=C(CCCn1cncn1)N1CCC2(CCCNC2=O)C1.
What is the InChIKey of 2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is YCTPPUQLOQBGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c20-12(3-1-7-19-11-15-10-17-19)18-8-5-14(9-18)4-2-6-16-13(14)21/h10-11H,1-9H2,(H,16,21).
What are the key properties of 2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one?
2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 291.35 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 72913400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).