N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide

C10H15F3N4O2 — CID 78942019

IUPACN-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide
SMILESCCOCCCN(CC(F)(F)F)C(=O)c1cn[nH]n1
InChIInChI=1S/C10H15F3N4O2/c1-2-19-5-3-4-17(7-10(11,12)13)9(18)8-6-14-16-15-8/h6H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyBTAHQONPYHRSPK-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.24
Rot. Bonds7

About N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide

N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide (PubChem CID 78942019) has the molecular formula C10H15F3N4O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide
PubChem CID78942019
Molecular FormulaC10H15F3N4O2
Molecular Weight280.25 g/mol
Exact Mass280.11
IUPAC NameN-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide
SMILESCCOCCCN(CC(F)(F)F)C(=O)c1cn[nH]n1
InChIInChI=1S/C10H15F3N4O2/c1-2-19-5-3-4-17(7-10(11,12)13)9(18)8-6-14-16-15-8/h6H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyBTAHQONPYHRSPK-UHFFFAOYSA-N
XLogP1.24
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-(2-morpholin-4-ylethyl)-1H-1,2,3-triazole-5-carboxamide
CID 74241678
N-(3-isopropoxypropyl)-1H-1,2,3-triazole-5-carboxamide
CID 91624323
N-methyl-N-[2-[(2R)-oxolan-2-yl]ethyl]-2H-triazole-4-carboxamide
CID 164642898
[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 138571361
[(3R,4S)-4-aminooxy-3-fluoropiperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 138571412
2H-triazol-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 47336883
[4-(2,2-difluoroethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 49070014
1-methyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)triazole-4-carboxamide
CID 71796140
N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide
CID 78954335
N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide
CID 78970338
N-methyl-N-(3,3,3-trifluoropropyl)-2H-triazole-4-carboxamide
CID 78970370
N-methyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide
CID 78970666

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide (CID 78942019) is N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide is CCOCCCN(CC(F)(F)F)C(=O)c1cn[nH]n1.
What is the InChIKey of N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide?
The InChIKey is BTAHQONPYHRSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O2/c1-2-19-5-3-4-17(7-10(11,12)13)9(18)8-6-14-16-15-8/h6H,2-5,7H2,1H3,(H,14,15,16).
What are the key properties of N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide?
N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide has a molecular weight of 280.25 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 78942019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).