N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide

C6H7F3N4O2 — CID 103726457

IUPACN-(3,3,3-trifluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide
SMILESO=C(NCC(O)C(F)(F)F)c1cn[nH]n1
InChIInChI=1S/C6H7F3N4O2/c7-6(8,9)4(14)2-10-5(15)3-1-11-13-12-3/h1,4,14H,2H2,(H,10,15)(H,11,12,13)
InChIKeyQTXRJKBCJJDMOS-UHFFFAOYSA-N
MW224.14 g/mol
LogP-0.54
Rot. Bonds3

About N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide

N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide (PubChem CID 103726457) has the molecular formula C6H7F3N4O2 and a molecular weight of 224.14 g/mol. Its IUPAC name is N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,3,3-trifluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide
PubChem CID103726457
Molecular FormulaC6H7F3N4O2
Molecular Weight224.14 g/mol
Exact Mass224.05
IUPAC NameN-(3,3,3-trifluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide
SMILESO=C(NCC(O)C(F)(F)F)c1cn[nH]n1
InChIInChI=1S/C6H7F3N4O2/c7-6(8,9)4(14)2-10-5(15)3-1-11-13-12-3/h1,4,14H,2H2,(H,10,15)(H,11,12,13)
InChIKeyQTXRJKBCJJDMOS-UHFFFAOYSA-N
XLogP-0.54
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-isopropoxypropyl)-1H-1,2,3-triazole-5-carboxamide
CID 91624323
2-[[2-(Trifluoromethyl)triazole-4-carbonyl]amino]ethyl nitrate
CID 23053864
1-(2-aminoethyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)triazole-4-carboxamide
CID 65945699
N-(3,3,3-trifluoropropyl)-2H-triazole-4-carboxamide
CID 79036433
N-(4,4,4-trifluorobutyl)-2H-triazole-4-carboxamide
CID 79039701
N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide
CID 79078956
2-[2H-triazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79261378
3,3,3-trifluoro-2-methyl-2-(2H-triazole-4-carbonylamino)propanoic acid
CID 79795230
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide
CID 80497992
N-[2-(2,2-difluoroethoxy)ethyl]-2H-triazole-4-carboxamide
CID 103082583
N-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxamide
CID 103528838
N-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,5-thiadiazole-3-carboxamide
CID 103726289

Frequently Asked Questions

What is the IUPAC name of N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide (CID 103726457) is N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide is O=C(NCC(O)C(F)(F)F)c1cn[nH]n1.
What is the InChIKey of N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide?
The InChIKey is QTXRJKBCJJDMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O2/c7-6(8,9)4(14)2-10-5(15)3-1-11-13-12-3/h1,4,14H,2H2,(H,10,15)(H,11,12,13).
What are the key properties of N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide?
N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide has a molecular weight of 224.14 g/mol, XLogP of -0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 103726457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).