1-(3-amino-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone

C11H11ClN4O — CID 107062342

IUPAC1-(3-amino-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2cc(N)cc(Cl)c2)nn1
InChIInChI=1S/C11H11ClN4O/c1-16-6-10(14-15-16)5-11(17)7-2-8(12)4-9(13)3-7/h2-4,6H,5,13H2,1H3
InChIKeyBSXHWHGJCYMLKA-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.48
Rot. Bonds3

About 1-(3-amino-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone

1-(3-amino-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone (PubChem CID 107062342) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is 1-(3-amino-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-amino-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
PubChem CID107062342
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC Name1-(3-amino-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2cc(N)cc(Cl)c2)nn1
InChIInChI=1S/C11H11ClN4O/c1-16-6-10(14-15-16)5-11(17)7-2-8(12)4-9(13)3-7/h2-4,6H,5,13H2,1H3
InChIKeyBSXHWHGJCYMLKA-UHFFFAOYSA-N
XLogP1.48
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107944900
1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107047091
1-(4-chloro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062652
2-(1-methyltriazol-4-yl)-1-phenylethanone
CID 107046867
1-(3-amino-5-chlorophenyl)-2-pyridin-2-ylethanone
CID 116597491
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
1-(3-amino-5-chlorophenyl)-2-(4-chlorophenyl)ethanone
CID 116597278
3-chloro-5-(1-methyltriazol-4-yl)aniline
CID 165401729
1-(5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107063130
1-[4-(difluoromethoxy)phenyl]-2-(1-methyltriazol-4-yl)ethanone
CID 107062635
1-(6-bromonaphthalen-2-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107063142
1-(3-amino-5-chlorophenyl)-2-(1-methylindazol-3-yl)ethanone
CID 116597401

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone?
The IUPAC name of 1-(3-amino-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone (CID 107062342) is 1-(3-amino-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(3-amino-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone?
The canonical SMILES for 1-(3-amino-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone is Cn1cc(CC(=O)c2cc(N)cc(Cl)c2)nn1.
What is the InChIKey of 1-(3-amino-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone?
The InChIKey is BSXHWHGJCYMLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c1-16-6-10(14-15-16)5-11(17)7-2-8(12)4-9(13)3-7/h2-4,6H,5,13H2,1H3.
What are the key properties of 1-(3-amino-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone?
1-(3-amino-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone has a molecular weight of 250.69 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 107062342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).