(3,5-dichloro-4-methoxyphenyl)-(triazirin-1-yl)methanone

C8H5Cl2N3O2 — CID 934690

IUPAC(3,5-dichloro-4-methoxyphenyl)-(triazirin-1-yl)methanone
SMILESCOc1c(Cl)cc(C(=O)N2N=N2)cc1Cl
InChIInChI=1S/C8H5Cl2N3O2/c1-15-7-5(9)2-4(3-6(7)10)8(14)13-11-12-13/h2-3H,1H3
InChIKeyQOGFOLVYYGLEGH-UHFFFAOYSA-N
MW246.05 g/mol
LogP2.74
Rot. Bonds2

About (3,5-dichloro-4-methoxyphenyl)-(triazirin-1-yl)methanone

(3,5-dichloro-4-methoxyphenyl)-(triazirin-1-yl)methanone (PubChem CID 934690) has the molecular formula C8H5Cl2N3O2 and a molecular weight of 246.05 g/mol. Its IUPAC name is (3,5-dichloro-4-methoxyphenyl)-(triazirin-1-yl)methanone.

Molecular Properties

Compound Name(3,5-dichloro-4-methoxyphenyl)-(triazirin-1-yl)methanone
PubChem CID934690
Molecular FormulaC8H5Cl2N3O2
Molecular Weight246.05 g/mol
Exact Mass244.98
IUPAC Name(3,5-dichloro-4-methoxyphenyl)-(triazirin-1-yl)methanone
SMILESCOc1c(Cl)cc(C(=O)N2N=N2)cc1Cl
InChIInChI=1S/C8H5Cl2N3O2/c1-15-7-5(9)2-4(3-6(7)10)8(14)13-11-12-13/h2-3H,1H3
InChIKeyQOGFOLVYYGLEGH-UHFFFAOYSA-N
XLogP2.74
TPSA54.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.05
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,5-dichloro-4-methoxybenzoyl)piperazine-2,6-dione
CID 66083921
methyl 1-(3,5-dichloro-4-methoxybenzoyl)piperidine-4-carboxylate
CID 51219311
5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid
CID 19348271
(2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61136443
1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one
CID 62047124
1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63030947
(3,5-dichloro-4-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030156
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3,5-dichloro-4-methoxyphenyl)methanone
CID 9225736
(3,5-dichloro-4-methoxyphenyl)-(2-ethyl-2,5-dihydropyrrol-1-yl)methanone
CID 131928651
methyl 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410150
(4R)-3-(3,5-dichloro-4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61144844
(3,5-dichloro-4-methoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9034132

Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-4-methoxyphenyl)-(triazirin-1-yl)methanone?
The IUPAC name of (3,5-dichloro-4-methoxyphenyl)-(triazirin-1-yl)methanone (CID 934690) is (3,5-dichloro-4-methoxyphenyl)-(triazirin-1-yl)methanone.
What is the SMILES notation for (3,5-dichloro-4-methoxyphenyl)-(triazirin-1-yl)methanone?
The canonical SMILES for (3,5-dichloro-4-methoxyphenyl)-(triazirin-1-yl)methanone is COc1c(Cl)cc(C(=O)N2N=N2)cc1Cl.
What is the InChIKey of (3,5-dichloro-4-methoxyphenyl)-(triazirin-1-yl)methanone?
The InChIKey is QOGFOLVYYGLEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2N3O2/c1-15-7-5(9)2-4(3-6(7)10)8(14)13-11-12-13/h2-3H,1H3.
What are the key properties of (3,5-dichloro-4-methoxyphenyl)-(triazirin-1-yl)methanone?
(3,5-dichloro-4-methoxyphenyl)-(triazirin-1-yl)methanone has a molecular weight of 246.05 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-4-methoxyphenyl)-(triazirin-1-yl)methanone is sourced from PubChem (CID 934690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).