1-(2-aminoethyl)-N-(2-chloro-4,6-difluorophenyl)triazole-4-carboxamide

C11H10ClF2N5O — CID 83087921

IUPAC1-(2-aminoethyl)-N-(2-chloro-4,6-difluorophenyl)triazole-4-carboxamide
SMILESNCCn1cc(C(=O)Nc2c(F)cc(F)cc2Cl)nn1
InChIInChI=1S/C11H10ClF2N5O/c12-7-3-6(13)4-8(14)10(7)16-11(20)9-5-19(2-1-15)18-17-9/h3-5H,1-2,15H2,(H,16,20)
InChIKeyHPNVNBTZTFXVRG-UHFFFAOYSA-N
MW301.68 g/mol
LogP1.42
Rot. Bonds4

About 1-(2-aminoethyl)-N-(2-chloro-4,6-difluorophenyl)triazole-4-carboxamide

1-(2-aminoethyl)-N-(2-chloro-4,6-difluorophenyl)triazole-4-carboxamide (PubChem CID 83087921) has the molecular formula C11H10ClF2N5O and a molecular weight of 301.68 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-(2-chloro-4,6-difluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-(2-chloro-4,6-difluorophenyl)triazole-4-carboxamide
PubChem CID83087921
Molecular FormulaC11H10ClF2N5O
Molecular Weight301.68 g/mol
Exact Mass301.05
IUPAC Name1-(2-aminoethyl)-N-(2-chloro-4,6-difluorophenyl)triazole-4-carboxamide
SMILESNCCn1cc(C(=O)Nc2c(F)cc(F)cc2Cl)nn1
InChIInChI=1S/C11H10ClF2N5O/c12-7-3-6(13)4-8(14)10(7)16-11(20)9-5-19(2-1-15)18-17-9/h3-5H,1-2,15H2,(H,16,20)
InChIKeyHPNVNBTZTFXVRG-UHFFFAOYSA-N
XLogP1.42
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.68
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-aminoethyl)-N-(2,6-difluoro-3-methylphenyl)triazole-4-carboxamide
CID 82818182
1-(2-aminoethyl)-N-(4-bromo-2,5-difluorophenyl)triazole-4-carboxamide
CID 107611622
1-[2-(3-chloro-4-fluorophenoxy)ethyl]triazole-4-carbohydrazide
CID 63576753
[1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone
CID 116583092
1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide
CID 18146618
5-amino-2-chloro-N-(2-chloro-4,6-difluorophenyl)benzamide
CID 83080978
1-(2-aminoethyl)-N-but-3-yn-2-yltriazole-4-carboxamide
CID 114417029
2-[5-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-2-pyridinyl]acetic acid
CID 107340940
3-amino-4-chloro-N-(2-chloro-4,6-difluorophenyl)benzamide
CID 83081298
1-benzyl-N-(2,4-difluorophenyl)triazole-4-carboxamide
CID 18152169
1-[1-(2-aminoethyl)triazol-4-yl]-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376615
2-(3-aminopyrazol-1-yl)-N-(2-chloro-4,6-difluorophenyl)acetamide
CID 83081539

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-(2-chloro-4,6-difluorophenyl)triazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-(2-chloro-4,6-difluorophenyl)triazole-4-carboxamide (CID 83087921) is 1-(2-aminoethyl)-N-(2-chloro-4,6-difluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-(2-chloro-4,6-difluorophenyl)triazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-(2-chloro-4,6-difluorophenyl)triazole-4-carboxamide is NCCn1cc(C(=O)Nc2c(F)cc(F)cc2Cl)nn1.
What is the InChIKey of 1-(2-aminoethyl)-N-(2-chloro-4,6-difluorophenyl)triazole-4-carboxamide?
The InChIKey is HPNVNBTZTFXVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2N5O/c12-7-3-6(13)4-8(14)10(7)16-11(20)9-5-19(2-1-15)18-17-9/h3-5H,1-2,15H2,(H,16,20).
What are the key properties of 1-(2-aminoethyl)-N-(2-chloro-4,6-difluorophenyl)triazole-4-carboxamide?
1-(2-aminoethyl)-N-(2-chloro-4,6-difluorophenyl)triazole-4-carboxamide has a molecular weight of 301.68 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-(2-chloro-4,6-difluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 83087921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).