2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide

C8H12F3N5O — CID 62119005

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1cnnc1CNCC(=O)NCC(F)(F)F
InChIInChI=1S/C8H12F3N5O/c1-16-5-14-15-6(16)2-12-3-7(17)13-4-8(9,10)11/h5,12H,2-4H2,1H3,(H,13,17)
InChIKeyABFSBXVVSYLAJZ-UHFFFAOYSA-N
MW251.21 g/mol
LogP-0.42
Rot. Bonds5

About 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide

2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 62119005) has the molecular formula C8H12F3N5O and a molecular weight of 251.21 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID62119005
Molecular FormulaC8H12F3N5O
Molecular Weight251.21 g/mol
Exact Mass251.10
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1cnnc1CNCC(=O)NCC(F)(F)F
InChIInChI=1S/C8H12F3N5O/c1-16-5-14-15-6(16)2-12-3-7(17)13-4-8(9,10)11/h5,12H,2-4H2,1H3,(H,13,17)
InChIKeyABFSBXVVSYLAJZ-UHFFFAOYSA-N
XLogP-0.42
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47252639
2-[3-(Trifluoromethyl)-1,2,4-triazol-4-yl]acetamide
CID 54067350
4-(2,2,2-Trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 67183316
N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 67183318
N-(2-fluoroethyl)-2-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 88390347
N-(2-fluoroethyl)-2-methyl-1,2,4-triazole-3-carboxamide
CID 88396662
2-ethyl-N-(2-fluoroethyl)-1,2,4-triazole-3-carboxamide
CID 91600834
2-[5-Methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide
CID 117913565
4-(2,2,3,3,3-Pentafluoropropyl)-1,2,4-triazole-3-carboxamide
CID 169094234
2-(2,2-Difluoropropyl)-1,2,4-triazole-3-carboxamide
CID 175864468
N-hexyl-4-methyl-1,2,4-triazole-3-carboxamide
CID 162398243
2-(3-cyano-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 25962261

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide (CID 62119005) is 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide is Cn1cnnc1CNCC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ABFSBXVVSYLAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N5O/c1-16-5-14-15-6(16)2-12-3-7(17)13-4-8(9,10)11/h5,12H,2-4H2,1H3,(H,13,17).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 251.21 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 62119005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).