[1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone

C11H11ClN4O — CID 116583092

IUPAC[1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone
SMILESNCCn1cc(C(=O)c2ccc(Cl)cc2)nn1
InChIInChI=1S/C11H11ClN4O/c12-9-3-1-8(2-4-9)11(17)10-7-16(6-5-13)15-14-10/h1-4,7H,5-6,13H2
InChIKeyNAYHERLFJYMBDZ-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.12
Rot. Bonds4

About [1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone

[1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone (PubChem CID 116583092) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is [1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone
PubChem CID116583092
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC Name[1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone
SMILESNCCn1cc(C(=O)c2ccc(Cl)cc2)nn1
InChIInChI=1S/C11H11ClN4O/c12-9-3-1-8(2-4-9)11(17)10-7-16(6-5-13)15-14-10/h1-4,7H,5-6,13H2
InChIKeyNAYHERLFJYMBDZ-UHFFFAOYSA-N
XLogP1.12
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-aminoethyl)triazol-4-yl]-(3-ethylphenyl)methanone
CID 116583159
[1-(2-aminoethyl)triazol-4-yl]-(2-methoxyphenyl)methanone
CID 116583269
1-[(4-chlorophenyl)methyl]triazole-4-carboxamide
CID 154805457
[1-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]triazol-4-yl]-phenylmethanone
CID 10572807
1-(2-aminoethyl)-N-(2,6-difluoro-3-methylphenyl)triazole-4-carboxamide
CID 82818182
phenyl-[1-(11-sulfanylundecyl)triazol-4-yl]methanone
CID 102165093
[1-(2-aminoethyl)triazol-4-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 102709398
1-[2-(4-chlorophenyl)sulfonylethyl]triazole-4-carboxylic acid
CID 29082286
1-[1-(2-aminoethyl)triazol-4-yl]-2-(3-bromo-4-fluorophenyl)ethanone
CID 116583137
1-(2-aminoethyl)-N-(2-chloro-4,6-difluorophenyl)triazole-4-carboxamide
CID 83087921
2-[4-(1-hydrazinylethenyl)triazol-1-yl]ethanamine
CID 160731943
(4-aminophenyl)-(1-methyltriazol-4-yl)methanone
CID 130602661

Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone (CID 116583092) is [1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone is NCCn1cc(C(=O)c2ccc(Cl)cc2)nn1.
What is the InChIKey of [1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone?
The InChIKey is NAYHERLFJYMBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c12-9-3-1-8(2-4-9)11(17)10-7-16(6-5-13)15-14-10/h1-4,7H,5-6,13H2.
What are the key properties of [1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone?
[1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone has a molecular weight of 250.69 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 116583092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).