(3-amino-1H-1,2,4-triazol-5-yl)-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone

C12H20N6O2 — CID 162631078

IUPAC(3-amino-1H-1,2,4-triazol-5-yl)-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
SMILESCN1CCOC2(CCN(C(=O)c3nc(N)n[nH]3)CC2)C1
InChIInChI=1S/C12H20N6O2/c1-17-6-7-20-12(8-17)2-4-18(5-3-12)10(19)9-14-11(13)16-15-9/h2-8H2,1H3,(H3,13,14,15,16)
InChIKeyACDVUZOUHTVTPE-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.68
Rot. Bonds1

About (3-amino-1H-1,2,4-triazol-5-yl)-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone

(3-amino-1H-1,2,4-triazol-5-yl)-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone (PubChem CID 162631078) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is (3-amino-1H-1,2,4-triazol-5-yl)-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone.

Molecular Properties

Compound Name(3-amino-1H-1,2,4-triazol-5-yl)-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
PubChem CID162631078
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Name(3-amino-1H-1,2,4-triazol-5-yl)-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
SMILESCN1CCOC2(CCN(C(=O)c3nc(N)n[nH]3)CC2)C1
InChIInChI=1S/C12H20N6O2/c1-17-6-7-20-12(8-17)2-4-18(5-3-12)10(19)9-14-11(13)16-15-9/h2-8H2,1H3,(H3,13,14,15,16)
InChIKeyACDVUZOUHTVTPE-UHFFFAOYSA-N
XLogP-0.68
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3-amino-1H-1,2,4-triazol-5-yl)-pyrrolidin-1-ylmethanone;ethane
CID 144535044
1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone
CID 162635004
1-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 55114953
1-[9-(2-amino-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethanone
CID 95043300
[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazol-4-yl]-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;dihydrochloride
CID 154919203
3-hydroxy-2,2-dimethyl-1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)propan-1-one
CID 162628856
(3-amino-1H-1,2,4-triazol-5-yl)-(4-methylsulfanylazepan-1-yl)methanone
CID 114237048
(3-amino-1H-1,2,4-triazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 62808586
2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 62794359
2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823045
(4S)-7-methyl-1-oxa-7-azaspiro[3.4]octane
CID 177187480
2-hydroxy-1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-phenylpropan-1-one
CID 162629771

Frequently Asked Questions

What is the IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone?
The IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone (CID 162631078) is (3-amino-1H-1,2,4-triazol-5-yl)-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone.
What is the SMILES notation for (3-amino-1H-1,2,4-triazol-5-yl)-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone?
The canonical SMILES for (3-amino-1H-1,2,4-triazol-5-yl)-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone is CN1CCOC2(CCN(C(=O)c3nc(N)n[nH]3)CC2)C1.
What is the InChIKey of (3-amino-1H-1,2,4-triazol-5-yl)-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone?
The InChIKey is ACDVUZOUHTVTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c1-17-6-7-20-12(8-17)2-4-18(5-3-12)10(19)9-14-11(13)16-15-9/h2-8H2,1H3,(H3,13,14,15,16).
What are the key properties of (3-amino-1H-1,2,4-triazol-5-yl)-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone?
(3-amino-1H-1,2,4-triazol-5-yl)-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone has a molecular weight of 280.33 g/mol, XLogP of -0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1H-1,2,4-triazol-5-yl)-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone is sourced from PubChem (CID 162631078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).