1-methyl-9-(1H-1,2,4-triazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

C12H18N6O2 — CID 56747886

IUPAC1-methyl-9-(1H-1,2,4-triazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCNC(=O)C12CCN(C(=O)c1ncn[nH]1)CC2
InChIInChI=1S/C12H18N6O2/c1-17-7-4-13-11(20)12(17)2-5-18(6-3-12)10(19)9-14-8-15-16-9/h8H,2-7H2,1H3,(H,13,20)(H,14,15,16)
InChIKeySPGZKJMCQKUCQT-UHFFFAOYSA-N
MW278.32 g/mol
LogP-1.16
Rot. Bonds1

About 1-methyl-9-(1H-1,2,4-triazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

1-methyl-9-(1H-1,2,4-triazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 56747886) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is 1-methyl-9-(1H-1,2,4-triazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-methyl-9-(1H-1,2,4-triazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID56747886
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name1-methyl-9-(1H-1,2,4-triazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCNC(=O)C12CCN(C(=O)c1ncn[nH]1)CC2
InChIInChI=1S/C12H18N6O2/c1-17-7-4-13-11(20)12(17)2-5-18(6-3-12)10(19)9-14-8-15-16-9/h8H,2-7H2,1H3,(H,13,20)(H,14,15,16)
InChIKeySPGZKJMCQKUCQT-UHFFFAOYSA-N
XLogP-1.16
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-(1H-1,2,4-triazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-methyl-9-(1H-1,2,4-triazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 56747886) is 1-methyl-9-(1H-1,2,4-triazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-methyl-9-(1H-1,2,4-triazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-methyl-9-(1H-1,2,4-triazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one is CN1CCNC(=O)C12CCN(C(=O)c1ncn[nH]1)CC2.
What is the InChIKey of 1-methyl-9-(1H-1,2,4-triazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is SPGZKJMCQKUCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-17-7-4-13-11(20)12(17)2-5-18(6-3-12)10(19)9-14-8-15-16-9/h8H,2-7H2,1H3,(H,13,20)(H,14,15,16).
What are the key properties of 1-methyl-9-(1H-1,2,4-triazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
1-methyl-9-(1H-1,2,4-triazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 278.32 g/mol, XLogP of -1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-(1H-1,2,4-triazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 56747886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).