3-amino-N-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazole-5-carboxamide

C6H9F2N5O2 — CID 106176993

IUPAC3-amino-N-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NCC(F)(F)CO)n1
InChIInChI=1S/C6H9F2N5O2/c7-6(8,2-14)1-10-4(15)3-11-5(9)13-12-3/h14H,1-2H2,(H,10,15)(H3,9,11,12,13)
InChIKeyVETZTAZBBIODBX-UHFFFAOYSA-N
MW221.17 g/mol
LogP-1.26
Rot. Bonds4

About 3-amino-N-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 106176993) has the molecular formula C6H9F2N5O2 and a molecular weight of 221.17 g/mol. Its IUPAC name is 3-amino-N-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID106176993
Molecular FormulaC6H9F2N5O2
Molecular Weight221.17 g/mol
Exact Mass221.07
IUPAC Name3-amino-N-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NCC(F)(F)CO)n1
InChIInChI=1S/C6H9F2N5O2/c7-6(8,2-14)1-10-4(15)3-11-5(9)13-12-3/h14H,1-2H2,(H,10,15)(H3,9,11,12,13)
InChIKeyVETZTAZBBIODBX-UHFFFAOYSA-N
XLogP-1.26
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide
CID 62881492
3-amino-N-[(2S)-2-hydroxypropyl]-1H-1,2,4-triazole-5-carboxamide
CID 94599693
3-amino-N-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide
CID 62808107
3-amino-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-5-carboxamide
CID 106187377
3-amino-N-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole-5-carboxamide
CID 164646299
3-amino-N-(2-methylsulfanylethyl)-1H-1,2,4-triazole-5-carboxamide
CID 63960581
3-amino-N-(2-methylsulfonylethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62807194
5-amino-N-(2,2-difluoro-3-hydroxypropyl)-1H-indazole-3-carboxamide
CID 106164289
3-amino-N-[3-(dimethylamino)-3-oxopropyl]-1H-1,2,4-triazole-5-carboxamide
CID 62807198
3-amino-N-[2-(3,5-difluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62794046
3-amino-N-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazole-5-carboxamide
CID 106161215
3-amino-N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 62807691

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazole-5-carboxamide (CID 106176993) is 3-amino-N-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazole-5-carboxamide is Nc1n[nH]c(C(=O)NCC(F)(F)CO)n1.
What is the InChIKey of 3-amino-N-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is VETZTAZBBIODBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N5O2/c7-6(8,2-14)1-10-4(15)3-11-5(9)13-12-3/h14H,1-2H2,(H,10,15)(H3,9,11,12,13).
What are the key properties of 3-amino-N-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 221.17 g/mol, XLogP of -1.26, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 106176993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).