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

C6H8F2N4O2 — CID 103770390

IUPACN-(3,3-difluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide
SMILESO=C(NCC(O)C(F)F)c1cn[nH]n1
InChIInChI=1S/C6H8F2N4O2/c7-5(8)4(13)2-9-6(14)3-1-10-12-11-3/h1,4-5,13H,2H2,(H,9,14)(H,10,11,12)
InChIKeyLTPJTRSHQSJFEF-UHFFFAOYSA-N
MW206.15 g/mol
LogP-0.84
Rot. Bonds4

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

N-(3,3-difluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide (PubChem CID 103770390) has the molecular formula C6H8F2N4O2 and a molecular weight of 206.15 g/mol. Its IUPAC name is N-(3,3-difluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide
PubChem CID103770390
Molecular FormulaC6H8F2N4O2
Molecular Weight206.15 g/mol
Exact Mass206.06
IUPAC NameN-(3,3-difluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide
SMILESO=C(NCC(O)C(F)F)c1cn[nH]n1
InChIInChI=1S/C6H8F2N4O2/c7-5(8)4(13)2-9-6(14)3-1-10-12-11-3/h1,4-5,13H,2H2,(H,9,14)(H,10,11,12)
InChIKeyLTPJTRSHQSJFEF-UHFFFAOYSA-N
XLogP-0.84
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.15
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide (CID 103770390) is N-(3,3-difluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(3,3-difluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(3,3-difluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide is O=C(NCC(O)C(F)F)c1cn[nH]n1.
What is the InChIKey of N-(3,3-difluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide?
The InChIKey is LTPJTRSHQSJFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2N4O2/c7-5(8)4(13)2-9-6(14)3-1-10-12-11-3/h1,4-5,13H,2H2,(H,9,14)(H,10,11,12).
What are the key properties of N-(3,3-difluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide?
N-(3,3-difluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide has a molecular weight of 206.15 g/mol, XLogP of -0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoro-2-hydroxypropyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 103770390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).