N-(2,2-difluoroethyl)-5-(1-methyltriazol-4-yl)-1H-1,2,4-triazol-3-amine

C7H9F2N7 — CID 136574787

IUPACN-(2,2-difluoroethyl)-5-(1-methyltriazol-4-yl)-1H-1,2,4-triazol-3-amine
SMILESCn1cc(-c2nc(NCC(F)F)n[nH]2)nn1
InChIInChI=1S/C7H9F2N7/c1-16-3-4(12-15-16)6-11-7(14-13-6)10-2-5(8)9/h3,5H,2H2,1H3,(H2,10,11,13,14)
InChIKeyFVNQGUQGXZYTFM-UHFFFAOYSA-N
MW229.19 g/mol
LogP0.28
Rot. Bonds4

About N-(2,2-difluoroethyl)-5-(1-methyltriazol-4-yl)-1H-1,2,4-triazol-3-amine

N-(2,2-difluoroethyl)-5-(1-methyltriazol-4-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 136574787) has the molecular formula C7H9F2N7 and a molecular weight of 229.19 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-5-(1-methyltriazol-4-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-5-(1-methyltriazol-4-yl)-1H-1,2,4-triazol-3-amine
PubChem CID136574787
Molecular FormulaC7H9F2N7
Molecular Weight229.19 g/mol
Exact Mass229.09
IUPAC NameN-(2,2-difluoroethyl)-5-(1-methyltriazol-4-yl)-1H-1,2,4-triazol-3-amine
SMILESCn1cc(-c2nc(NCC(F)F)n[nH]2)nn1
InChIInChI=1S/C7H9F2N7/c1-16-3-4(12-15-16)6-11-7(14-13-6)10-2-5(8)9/h3,5H,2H2,1H3,(H2,10,11,13,14)
InChIKeyFVNQGUQGXZYTFM-UHFFFAOYSA-N
XLogP0.28
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,2,4-Triazolyl-1,2,3-triazole
CID 18940321
2-(1H-pyrazol-4-yl)-5-(trifluoromethyl)-1H-imidazole
CID 13663751
3-(3-pentylimidazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 91393180
3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 142348083
ethene;5-(2-methyl-1H-imidazol-5-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 144159765
1-(2,2-difluoropropyl)-5-(2-ethenyl-1H-imidazol-5-yl)-3-methyl-1,2,4-triazole
CID 144159835
1-(2,2-difluoropropyl)-3-methyl-5-(2-methyl-1H-imidazol-5-yl)-1,2,4-triazole;ethene
CID 144159844
1-(2,2-difluoropropyl)-5-(2-methyl-1H-imidazol-5-yl)-1,2,4-triazole;ethene
CID 144160020
1-(2,2-difluoropropyl)-5-(2-methyl-1H-imidazol-5-yl)-1,2,4-triazole;prop-1-ene
CID 144160024
1-(Difluoromethyl)-5-(1H-imidazol-5-yl)-1H-1,2,4-triazole
CID 165377034
2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrazol-2-ium-4-amine
CID 176791239
2-[(1R)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrazol-2-ium-4-amine
CID 176791264

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-5-(1-methyltriazol-4-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(2,2-difluoroethyl)-5-(1-methyltriazol-4-yl)-1H-1,2,4-triazol-3-amine (CID 136574787) is N-(2,2-difluoroethyl)-5-(1-methyltriazol-4-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-5-(1-methyltriazol-4-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-5-(1-methyltriazol-4-yl)-1H-1,2,4-triazol-3-amine is Cn1cc(-c2nc(NCC(F)F)n[nH]2)nn1.
What is the InChIKey of N-(2,2-difluoroethyl)-5-(1-methyltriazol-4-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is FVNQGUQGXZYTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N7/c1-16-3-4(12-15-16)6-11-7(14-13-6)10-2-5(8)9/h3,5H,2H2,1H3,(H2,10,11,13,14).
What are the key properties of N-(2,2-difluoroethyl)-5-(1-methyltriazol-4-yl)-1H-1,2,4-triazol-3-amine?
N-(2,2-difluoroethyl)-5-(1-methyltriazol-4-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 229.19 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-5-(1-methyltriazol-4-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 136574787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).