1-(2-aminoethyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]triazole-4-carboxamide

C13H16F3N7O — CID 70731263

IUPAC1-(2-aminoethyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]triazole-4-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)c2cn(CCN)nn2)n1
InChIInChI=1S/C13H16F3N7O/c1-8-6-10(13(14,15)16)20-11(19-8)2-4-18-12(24)9-7-23(5-3-17)22-21-9/h6-7H,2-5,17H2,1H3,(H,18,24)
InChIKeyLLZMOINJQRQLGS-UHFFFAOYSA-N
MW343.31 g/mol
LogP0.33
Rot. Bonds6

About 1-(2-aminoethyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]triazole-4-carboxamide

1-(2-aminoethyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]triazole-4-carboxamide (PubChem CID 70731263) has the molecular formula C13H16F3N7O and a molecular weight of 343.31 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]triazole-4-carboxamide
PubChem CID70731263
Molecular FormulaC13H16F3N7O
Molecular Weight343.31 g/mol
Exact Mass343.14
IUPAC Name1-(2-aminoethyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]triazole-4-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)c2cn(CCN)nn2)n1
InChIInChI=1S/C13H16F3N7O/c1-8-6-10(13(14,15)16)20-11(19-8)2-4-18-12(24)9-7-23(5-3-17)22-21-9/h6-7H,2-5,17H2,1H3,(H,18,24)
InChIKeyLLZMOINJQRQLGS-UHFFFAOYSA-N
XLogP0.33
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-{3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-2-pyrazinecarboxamide
CID 2225214
N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-3-(1H-pyrazol-1-yl)propanamide
CID 29084238
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(2-methylimidazol-1-yl)ethyl]propanamide
CID 46981387
N-cyclopropyl-1-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
CID 56705053
1-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-N-isobutyl-1H-1,2,3-triazole-4-carboxamide
CID 56722083
3-[[6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-yl]amino]-N-propylpropanamide
CID 72024817
3-[[6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-yl]amino]-N-propan-2-ylpropanamide
CID 72148103
N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-2-(1H-pyrazol-1-yl)butanamide
CID 72895949
2-(2-isopropyl-1H-imidazol-1-yl)-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}propanamide
CID 72899172
N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-2-(1H-pyrazol-1-yl)butanamide
CID 72921885
2-(dimethylamino)-6-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-4-carboxamide
CID 75358377
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 92553785

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]triazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]triazole-4-carboxamide (CID 70731263) is 1-(2-aminoethyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]triazole-4-carboxamide is Cc1cc(C(F)(F)F)nc(CCNC(=O)c2cn(CCN)nn2)n1.
What is the InChIKey of 1-(2-aminoethyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]triazole-4-carboxamide?
The InChIKey is LLZMOINJQRQLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N7O/c1-8-6-10(13(14,15)16)20-11(19-8)2-4-18-12(24)9-7-23(5-3-17)22-21-9/h6-7H,2-5,17H2,1H3,(H,18,24).
What are the key properties of 1-(2-aminoethyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]triazole-4-carboxamide?
1-(2-aminoethyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]triazole-4-carboxamide has a molecular weight of 343.31 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 70731263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).