1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C13H15F2N5O2 — CID 70763522

IUPAC1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESNCCn1cc(C(=O)NCc2cccc(OC(F)F)c2)nn1
InChIInChI=1S/C13H15F2N5O2/c14-13(15)22-10-3-1-2-9(6-10)7-17-12(21)11-8-20(5-4-16)19-18-11/h1-3,6,8,13H,4-5,7,16H2,(H,17,21)
InChIKeyVWKWHBNNMRQXTB-UHFFFAOYSA-N
MW311.29 g/mol
LogP0.77
Rot. Bonds7

About 1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 70763522) has the molecular formula C13H15F2N5O2 and a molecular weight of 311.29 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide
PubChem CID70763522
Molecular FormulaC13H15F2N5O2
Molecular Weight311.29 g/mol
Exact Mass311.12
IUPAC Name1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESNCCn1cc(C(=O)NCc2cccc(OC(F)F)c2)nn1
InChIInChI=1S/C13H15F2N5O2/c14-13(15)22-10-3-1-2-9(6-10)7-17-12(21)11-8-20(5-4-16)19-18-11/h1-3,6,8,13H,4-5,7,16H2,(H,17,21)
InChIKeyVWKWHBNNMRQXTB-UHFFFAOYSA-N
XLogP0.77
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 144992720
1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646624
1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 154982545
4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate
CID 118627238
N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide
CID 59757295
N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 162124818
N-[[6-[difluoro(iodo)methyl]-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 146527547
1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118640398
1-[2-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646630
2-methylpropyl N-[[1-[4-[4-[[3-(1-fluoro-1-iodoethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]methyl]carbamate
CID 146527248
4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl 3-(methoxymethyl)benzoate
CID 131999319
1-[4-[4-[(2-cyclopropylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646594

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 70763522) is 1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide is NCCn1cc(C(=O)NCc2cccc(OC(F)F)c2)nn1.
What is the InChIKey of 1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is VWKWHBNNMRQXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N5O2/c14-13(15)22-10-3-1-2-9(6-10)7-17-12(21)11-8-20(5-4-16)19-18-11/h1-3,6,8,13H,4-5,7,16H2,(H,17,21).
What are the key properties of 1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 311.29 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 70763522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).