ethane;1-(1-methyltriazol-4-yl)ethanone

C7H13N3O — CID 142493960

IUPACethane;1-(1-methyltriazol-4-yl)ethanone
SMILESCC.CC(=O)c1cn(C)nn1
InChIInChI=1S/C5H7N3O.C2H6/c1-4(9)5-3-8(2)7-6-5;1-2/h3H,1-2H3;1-2H3
InChIKeyNCLXBEKVOJJFCP-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.04
Rot. Bonds1

About ethane;1-(1-methyltriazol-4-yl)ethanone

ethane;1-(1-methyltriazol-4-yl)ethanone (PubChem CID 142493960) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is ethane;1-(1-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Nameethane;1-(1-methyltriazol-4-yl)ethanone
PubChem CID142493960
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Nameethane;1-(1-methyltriazol-4-yl)ethanone
SMILESCC.CC(=O)c1cn(C)nn1
InChIInChI=1S/C5H7N3O.C2H6/c1-4(9)5-3-8(2)7-6-5;1-2/h3H,1-2H3;1-2H3
InChIKeyNCLXBEKVOJJFCP-UHFFFAOYSA-N
XLogP1.04
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-difluoro-1-(1-methyltriazol-4-yl)propan-1-one
CID 130757123
N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide
CID 110691590
1-[1-(2-fluoroethyl)triazol-4-yl]ethanone
CID 126982419
N-(3-chlorobutan-2-yl)-1-methyltriazole-4-carboxamide
CID 130835452
(4-aminophenyl)-(1-methyltriazol-4-yl)methanone
CID 130602661
(1-hydroxycyclopentyl)-(1-methyltriazol-4-yl)methanone
CID 130602609
2-(1-methylcyclopropyl)-1-(1-methyltriazol-4-yl)ethanone
CID 130802994
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-methyltriazol-4-yl)methanone
CID 110691585
S-(1-methyltriazol-4-yl) ethanethioate
CID 71334123
N-(4-hydroxyphenyl)-1-methyltriazole-4-carboxamide
CID 136716966
(3,5-dimethylpiperidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 110436926
1-[1-(2-methylpyrimidin-5-yl)triazol-4-yl]ethanone
CID 130948569

Frequently Asked Questions

What is the IUPAC name of ethane;1-(1-methyltriazol-4-yl)ethanone?
The IUPAC name of ethane;1-(1-methyltriazol-4-yl)ethanone (CID 142493960) is ethane;1-(1-methyltriazol-4-yl)ethanone.
What is the SMILES notation for ethane;1-(1-methyltriazol-4-yl)ethanone?
The canonical SMILES for ethane;1-(1-methyltriazol-4-yl)ethanone is CC.CC(=O)c1cn(C)nn1.
What is the InChIKey of ethane;1-(1-methyltriazol-4-yl)ethanone?
The InChIKey is NCLXBEKVOJJFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O.C2H6/c1-4(9)5-3-8(2)7-6-5;1-2/h3H,1-2H3;1-2H3.
What are the key properties of ethane;1-(1-methyltriazol-4-yl)ethanone?
ethane;1-(1-methyltriazol-4-yl)ethanone has a molecular weight of 155.20 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(1-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 142493960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).