(3-methyltriazol-4-yl)-(oxan-2-yl)methanone

C9H13N3O2 — CID 115806840

IUPAC(3-methyltriazol-4-yl)-(oxan-2-yl)methanone
SMILESCn1nncc1C(=O)C1CCCCO1
InChIInChI=1S/C9H13N3O2/c1-12-7(6-10-11-12)9(13)8-4-2-3-5-14-8/h6,8H,2-5H2,1H3
InChIKeyWORGHRAKFPJAIV-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.57
Rot. Bonds2

About (3-methyltriazol-4-yl)-(oxan-2-yl)methanone

(3-methyltriazol-4-yl)-(oxan-2-yl)methanone (PubChem CID 115806840) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is (3-methyltriazol-4-yl)-(oxan-2-yl)methanone.

Molecular Properties

Compound Name(3-methyltriazol-4-yl)-(oxan-2-yl)methanone
PubChem CID115806840
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name(3-methyltriazol-4-yl)-(oxan-2-yl)methanone
SMILESCn1nncc1C(=O)C1CCCCO1
InChIInChI=1S/C9H13N3O2/c1-12-7(6-10-11-12)9(13)8-4-2-3-5-14-8/h6,8H,2-5H2,1H3
InChIKeyWORGHRAKFPJAIV-UHFFFAOYSA-N
XLogP0.57
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methyltriazol-4-yl)-(oxolan-3-yl)methanone
CID 114685879
oxan-2-yl-(2-propylpyrazol-3-yl)methanone
CID 114972338
2-(cyclopentylamino)-1-(3-methyltriazol-4-yl)ethanone
CID 114691892
(1,4-dimethylpyrazol-5-yl)-(oxolan-2-yl)methanone
CID 130527330
(4-hydroxyphenyl)-(oxan-2-yl)methanone
CID 67839565
oxan-2-yl-(2,4,6-trimethylphenyl)methanone
CID 62214214
1-(3-methyltriazol-4-yl)-2-(oxolan-3-yl)ethanone
CID 114686188
(3,5-difluorophenyl)-(oxan-2-yl)methanone
CID 114970560
2-bicyclo[2.2.1]heptanyl-(3-methyltriazol-4-yl)methanone
CID 114686193
(4-bromo-1-propylpyrazol-5-yl)-(oxan-2-yl)methanone
CID 115804718
[(2S)-2-cyclopentylpyrrolidin-1-yl]-(3-methyltriazol-4-yl)methanone
CID 100694661
(1,4-dimethyl-1,4-diazepan-2-yl)-(3-methyltriazol-4-yl)methanone
CID 114686152

Frequently Asked Questions

What is the IUPAC name of (3-methyltriazol-4-yl)-(oxan-2-yl)methanone?
The IUPAC name of (3-methyltriazol-4-yl)-(oxan-2-yl)methanone (CID 115806840) is (3-methyltriazol-4-yl)-(oxan-2-yl)methanone.
What is the SMILES notation for (3-methyltriazol-4-yl)-(oxan-2-yl)methanone?
The canonical SMILES for (3-methyltriazol-4-yl)-(oxan-2-yl)methanone is Cn1nncc1C(=O)C1CCCCO1.
What is the InChIKey of (3-methyltriazol-4-yl)-(oxan-2-yl)methanone?
The InChIKey is WORGHRAKFPJAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-12-7(6-10-11-12)9(13)8-4-2-3-5-14-8/h6,8H,2-5H2,1H3.
What are the key properties of (3-methyltriazol-4-yl)-(oxan-2-yl)methanone?
(3-methyltriazol-4-yl)-(oxan-2-yl)methanone has a molecular weight of 195.22 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyltriazol-4-yl)-(oxan-2-yl)methanone is sourced from PubChem (CID 115806840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).