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

C7H10F3N5O — CID 62949787

IUPAC2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESNCc1ncn(CC(=O)NCC(F)(F)F)n1
InChIInChI=1S/C7H10F3N5O/c8-7(9,10)3-12-6(16)2-15-4-13-5(1-11)14-15/h4H,1-3,11H2,(H,12,16)
InChIKeyQXLUREOTFGGMFB-UHFFFAOYSA-N
MW237.18 g/mol
LogP-0.58
Rot. Bonds4

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

2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 62949787) has the molecular formula C7H10F3N5O and a molecular weight of 237.18 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID62949787
Molecular FormulaC7H10F3N5O
Molecular Weight237.18 g/mol
Exact Mass237.08
IUPAC Name2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESNCc1ncn(CC(=O)NCC(F)(F)F)n1
InChIInChI=1S/C7H10F3N5O/c8-7(9,10)3-12-6(16)2-15-4-13-5(1-11)14-15/h4H,1-3,11H2,(H,12,16)
InChIKeyQXLUREOTFGGMFB-UHFFFAOYSA-N
XLogP-0.58
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[3-(Fluoromethyl)-5-methyl-1,2,4-triazol-1-yl]acetamide
CID 68304550
2-(Trifluoromethyl)-6,7-dihydro-[1,2,4]triazolo[1,5-A]pyrazin-8(5H)-one
CID 68524297
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
N-(2-fluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 90793360
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
1-(3,3,3-Trifluoropropyl)-1,2,4-triazole-3-carboxamide
CID 159716903
N-(2,2,3,3,3-pentafluoropropyl)-1H-1,2,4-triazole-5-carboxamide
CID 175726607

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 62949787) is 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is NCc1ncn(CC(=O)NCC(F)(F)F)n1.
What is the InChIKey of 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is QXLUREOTFGGMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N5O/c8-7(9,10)3-12-6(16)2-15-4-13-5(1-11)14-15/h4H,1-3,11H2,(H,12,16).
What are the key properties of 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 237.18 g/mol, XLogP of -0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 62949787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).