2-[4-(aminomethyl)triazol-1-yl]-1-(2,3-dichlorophenyl)ethanone

C11H10Cl2N4O — CID 116599731

IUPAC2-[4-(aminomethyl)triazol-1-yl]-1-(2,3-dichlorophenyl)ethanone
SMILESNCc1cn(CC(=O)c2cccc(Cl)c2Cl)nn1
InChIInChI=1S/C11H10Cl2N4O/c12-9-3-1-2-8(11(9)13)10(18)6-17-5-7(4-14)15-16-17/h1-3,5H,4,6,14H2
InChIKeyIGJCENCIZIWFDF-UHFFFAOYSA-N
MW285.13 g/mol
LogP1.93
Rot. Bonds4

About 2-[4-(aminomethyl)triazol-1-yl]-1-(2,3-dichlorophenyl)ethanone

2-[4-(aminomethyl)triazol-1-yl]-1-(2,3-dichlorophenyl)ethanone (PubChem CID 116599731) has the molecular formula C11H10Cl2N4O and a molecular weight of 285.13 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-1-(2,3-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-1-(2,3-dichlorophenyl)ethanone
PubChem CID116599731
Molecular FormulaC11H10Cl2N4O
Molecular Weight285.13 g/mol
Exact Mass284.02
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-1-(2,3-dichlorophenyl)ethanone
SMILESNCc1cn(CC(=O)c2cccc(Cl)c2Cl)nn1
InChIInChI=1S/C11H10Cl2N4O/c12-9-3-1-2-8(11(9)13)10(18)6-17-5-7(4-14)15-16-17/h1-3,5H,4,6,14H2
InChIKeyIGJCENCIZIWFDF-UHFFFAOYSA-N
XLogP1.93
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-1-quinolin-8-ylethanone
CID 116599822
2-[4-(aminomethyl)triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 62053803
2-[4-(aminomethyl)triazol-1-yl]-1-(2,6-difluorophenyl)ethanone
CID 116599735
2-[4-(aminomethyl)triazol-1-yl]-1-(3-fluorophenyl)ethanone
CID 116599827
[1-[2-(2,3-dichlorophenoxy)ethyl]triazol-4-yl]methanamine
CID 55078167
2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone
CID 116599865
[1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanamine
CID 82204215
2-chloro-N-[2-[4-(hydroxymethyl)triazol-1-yl]acetyl]benzamide
CID 62400556
2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 115459911
1-[4-(aminomethyl)triazol-1-yl]-3-(2,6-difluorophenyl)propan-2-one
CID 114935482
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-bromobenzoic acid
CID 115459835
3-[4-(aminomethyl)triazol-1-yl]-N-(2-chlorophenyl)propanamide
CID 55029571

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-1-(2,3-dichlorophenyl)ethanone?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-1-(2,3-dichlorophenyl)ethanone (CID 116599731) is 2-[4-(aminomethyl)triazol-1-yl]-1-(2,3-dichlorophenyl)ethanone.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-1-(2,3-dichlorophenyl)ethanone?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-1-(2,3-dichlorophenyl)ethanone is NCc1cn(CC(=O)c2cccc(Cl)c2Cl)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-1-(2,3-dichlorophenyl)ethanone?
The InChIKey is IGJCENCIZIWFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4O/c12-9-3-1-2-8(11(9)13)10(18)6-17-5-7(4-14)15-16-17/h1-3,5H,4,6,14H2.
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-1-(2,3-dichlorophenyl)ethanone?
2-[4-(aminomethyl)triazol-1-yl]-1-(2,3-dichlorophenyl)ethanone has a molecular weight of 285.13 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-1-(2,3-dichlorophenyl)ethanone is sourced from PubChem (CID 116599731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).