methane;2-methylbenzotriazole;1-phenylethanone;propan-2-one

C20H29N3O2 — CID 160777129

IUPACmethane;2-methylbenzotriazole;1-phenylethanone;propan-2-one
SMILESC.C.CC(=O)c1ccccc1.CC(C)=O.Cn1nc2ccccc2n1
InChIInChI=1S/C8H8O.C7H7N3.C3H6O.2CH4/c1-7(9)8-5-3-2-4-6-8;1-10-8-6-4-2-3-5-7(6)9-10;1-3(2)4;;/h2-6H,1H3;2-5H,1H3;1-2H3;2*1H4
InChIKeySACAXEWFSYXMBQ-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.72
Rot. Bonds1

About methane;2-methylbenzotriazole;1-phenylethanone;propan-2-one

methane;2-methylbenzotriazole;1-phenylethanone;propan-2-one (PubChem CID 160777129) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is methane;2-methylbenzotriazole;1-phenylethanone;propan-2-one.

Molecular Properties

Compound Namemethane;2-methylbenzotriazole;1-phenylethanone;propan-2-one
PubChem CID160777129
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Namemethane;2-methylbenzotriazole;1-phenylethanone;propan-2-one
SMILESC.C.CC(=O)c1ccccc1.CC(C)=O.Cn1nc2ccccc2n1
InChIInChI=1S/C8H8O.C7H7N3.C3H6O.2CH4/c1-7(9)8-5-3-2-4-6-8;1-10-8-6-4-2-3-5-7(6)9-10;1-3(2)4;;/h2-6H,1H3;2-5H,1H3;1-2H3;2*1H4
InChIKeySACAXEWFSYXMBQ-UHFFFAOYSA-N
XLogP4.72
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-1,2,3-Benzotriazol-1-yl)-1-phenylethan-1-one
CID 761839
1-Methyl-3-(2-oxo-2-phenylethyl)-1H-1,2,3-benzotriazol-1-ium bromide
CID 11759359
1-Azolyl-4-phenyl-2-butanone, 14
CID 44604203
1-Azolyl-4-phenyl-2-butanone, 13
CID 57339875
3-(Benzotriazol-1-yl)-1-phenylpropan-1-one
CID 3759222
(E)-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one
CID 15684752
2-(Benzotriazol-2-yl)-1-(4-nitrophenyl)ethanone
CID 23738761
1-[4-(Benzotriazol-1-ylsulfonyl)phenyl]ethanone
CID 137644491
(E)-2-methyl-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one
CID 162660950
(E)-1-(4-fluorophenyl)-2-methyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one
CID 162675435
2,1,3-Benzoselenadiazol-5-yl(phenyl)methanone
CID 357318
3-(2H-Benzotriazol-2-yl)-1-(4-fluorophenyl)propan-1-one
CID 90786802

Frequently Asked Questions

What is the IUPAC name of methane;2-methylbenzotriazole;1-phenylethanone;propan-2-one?
The IUPAC name of methane;2-methylbenzotriazole;1-phenylethanone;propan-2-one (CID 160777129) is methane;2-methylbenzotriazole;1-phenylethanone;propan-2-one.
What is the SMILES notation for methane;2-methylbenzotriazole;1-phenylethanone;propan-2-one?
The canonical SMILES for methane;2-methylbenzotriazole;1-phenylethanone;propan-2-one is C.C.CC(=O)c1ccccc1.CC(C)=O.Cn1nc2ccccc2n1.
What is the InChIKey of methane;2-methylbenzotriazole;1-phenylethanone;propan-2-one?
The InChIKey is SACAXEWFSYXMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C7H7N3.C3H6O.2CH4/c1-7(9)8-5-3-2-4-6-8;1-10-8-6-4-2-3-5-7(6)9-10;1-3(2)4;;/h2-6H,1H3;2-5H,1H3;1-2H3;2*1H4.
What are the key properties of methane;2-methylbenzotriazole;1-phenylethanone;propan-2-one?
methane;2-methylbenzotriazole;1-phenylethanone;propan-2-one has a molecular weight of 343.47 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methylbenzotriazole;1-phenylethanone;propan-2-one is sourced from PubChem (CID 160777129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).