1-(2-aminoethyl)-N-(2,6-difluoro-3-methylphenyl)triazole-4-carboxamide

C12H13F2N5O — CID 82818182

IUPAC1-(2-aminoethyl)-N-(2,6-difluoro-3-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(F)c(NC(=O)c2cn(CCN)nn2)c1F
InChIInChI=1S/C12H13F2N5O/c1-7-2-3-8(13)11(10(7)14)16-12(20)9-6-19(5-4-15)18-17-9/h2-3,6H,4-5,15H2,1H3,(H,16,20)
InChIKeySWTCYFRHIULJOV-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.08
Rot. Bonds4

About 1-(2-aminoethyl)-N-(2,6-difluoro-3-methylphenyl)triazole-4-carboxamide

1-(2-aminoethyl)-N-(2,6-difluoro-3-methylphenyl)triazole-4-carboxamide (PubChem CID 82818182) has the molecular formula C12H13F2N5O and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-(2,6-difluoro-3-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-(2,6-difluoro-3-methylphenyl)triazole-4-carboxamide
PubChem CID82818182
Molecular FormulaC12H13F2N5O
Molecular Weight281.27 g/mol
Exact Mass281.11
IUPAC Name1-(2-aminoethyl)-N-(2,6-difluoro-3-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(F)c(NC(=O)c2cn(CCN)nn2)c1F
InChIInChI=1S/C12H13F2N5O/c1-7-2-3-8(13)11(10(7)14)16-12(20)9-6-19(5-4-15)18-17-9/h2-3,6H,4-5,15H2,1H3,(H,16,20)
InChIKeySWTCYFRHIULJOV-UHFFFAOYSA-N
XLogP1.08
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-aminoethyl)-N-(2-chloro-4,6-difluorophenyl)triazole-4-carboxamide
CID 83087921
1-[2-(2,6-difluoro-3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82803193
1-[1-(2-aminoethyl)triazol-4-yl]-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376615
1-(2-aminoethyl)-N-(4-bromo-2,5-difluorophenyl)triazole-4-carboxamide
CID 107611622
4-amino-N-(2,6-difluoro-3-methylphenyl)-1-ethylpyrazole-3-carboxamide
CID 82816028
[1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone
CID 116583092
1-[1-(2-aminoethyl)triazol-4-yl]-2-(2,5-dimethylphenyl)ethanone
CID 116583240
2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288769
4-amino-N-(2,6-difluoro-3-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 82799743
1-(2-aminoethyl)-N-but-3-yn-2-yltriazole-4-carboxamide
CID 114417029
4-amino-N-(2,6-difluoro-3-methylphenyl)pyridine-2-carboxamide
CID 82820376
2-[5-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-2-pyridinyl]acetic acid
CID 107340940

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-(2,6-difluoro-3-methylphenyl)triazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-(2,6-difluoro-3-methylphenyl)triazole-4-carboxamide (CID 82818182) is 1-(2-aminoethyl)-N-(2,6-difluoro-3-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-(2,6-difluoro-3-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-(2,6-difluoro-3-methylphenyl)triazole-4-carboxamide is Cc1ccc(F)c(NC(=O)c2cn(CCN)nn2)c1F.
What is the InChIKey of 1-(2-aminoethyl)-N-(2,6-difluoro-3-methylphenyl)triazole-4-carboxamide?
The InChIKey is SWTCYFRHIULJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5O/c1-7-2-3-8(13)11(10(7)14)16-12(20)9-6-19(5-4-15)18-17-9/h2-3,6H,4-5,15H2,1H3,(H,16,20).
What are the key properties of 1-(2-aminoethyl)-N-(2,6-difluoro-3-methylphenyl)triazole-4-carboxamide?
1-(2-aminoethyl)-N-(2,6-difluoro-3-methylphenyl)triazole-4-carboxamide has a molecular weight of 281.27 g/mol, XLogP of 1.08, 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-(2,6-difluoro-3-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 82818182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).