2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

C13H18ClN5O2 — CID 72868537

IUPAC2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C(CCc1nc(Cl)n[nH]1)N1CCC2(CCCNC2=O)C1
InChIInChI=1S/C13H18ClN5O2/c14-12-16-9(17-18-12)2-3-10(20)19-7-5-13(8-19)4-1-6-15-11(13)21/h1-8H2,(H,15,21)(H,16,17,18)
InChIKeyKNOQVUKZTJCKCR-UHFFFAOYSA-N
MW311.77 g/mol
LogP0.52
Rot. Bonds3

About 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 72868537) has the molecular formula C13H18ClN5O2 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
PubChem CID72868537
Molecular FormulaC13H18ClN5O2
Molecular Weight311.77 g/mol
Exact Mass311.11
IUPAC Name2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C(CCc1nc(Cl)n[nH]1)N1CCC2(CCCNC2=O)C1
InChIInChI=1S/C13H18ClN5O2/c14-12-16-9(17-18-12)2-3-10(20)19-7-5-13(8-19)4-1-6-15-11(13)21/h1-8H2,(H,15,21)(H,16,17,18)
InChIKeyKNOQVUKZTJCKCR-UHFFFAOYSA-N
XLogP0.52
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one (CID 72868537) is 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one is O=C(CCc1nc(Cl)n[nH]1)N1CCC2(CCCNC2=O)C1.
What is the InChIKey of 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is KNOQVUKZTJCKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O2/c14-12-16-9(17-18-12)2-3-10(20)19-7-5-13(8-19)4-1-6-15-11(13)21/h1-8H2,(H,15,21)(H,16,17,18).
What are the key properties of 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one?
2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 311.77 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 72868537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).