N-(1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine

C15H10F2N4O2 — CID 134589810

IUPACN-(1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
SMILESFc1cc(F)cc(-n2cnc(Nc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C15H10F2N4O2/c16-9-3-10(17)5-12(4-9)21-7-18-15(20-21)19-11-1-2-13-14(6-11)23-8-22-13/h1-7H,8H2,(H,19,20)
InChIKeyLANOLGUTZIZTPU-UHFFFAOYSA-N
MW316.27 g/mol
LogP3.02
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine

N-(1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine (PubChem CID 134589810) has the molecular formula C15H10F2N4O2 and a molecular weight of 316.27 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
PubChem CID134589810
Molecular FormulaC15H10F2N4O2
Molecular Weight316.27 g/mol
Exact Mass316.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
SMILESFc1cc(F)cc(-n2cnc(Nc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C15H10F2N4O2/c16-9-3-10(17)5-12(4-9)21-7-18-15(20-21)19-11-1-2-13-14(6-11)23-8-22-13/h1-7H,8H2,(H,19,20)
InChIKeyLANOLGUTZIZTPU-UHFFFAOYSA-N
XLogP3.02
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3,5-diamine
CID 56595430
3-N-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine
CID 56595557
N-1,3-benzodioxol-5-yl-2-[(1-phenyl-1H-1,2,4-triazol-3-yl)thio]acetamide
CID 1283156
1-(1,3-benzodioxol-5-yl)-1H-tetrazole
CID 2316696
1-(1,3-benzodioxol-5-yl)-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazole
CID 72894605
1-(1,3-benzodioxol-5-yl)-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
CID 72922355
N-(1,3-benzodioxol-5-yl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 749659
2-N-(2H-1,3-Benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine
CID 2730354
N-1,3-benzodioxol-5-yl-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 757121
N-(benzo[d][1,3]dioxol-5-yl)-4-((1-(3,4-difluorophenyl)-1H-tetrazol-5-yl)methyl)piperazine-1-carboxamide
CID 30858676
2,2-diethyl-N-[(2S)-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-benzodioxol-5-amine
CID 97821734
1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-amine
CID 164640177

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine (CID 134589810) is N-(1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine is Fc1cc(F)cc(-n2cnc(Nc3ccc4c(c3)OCO4)n2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?
The InChIKey is LANOLGUTZIZTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N4O2/c16-9-3-10(17)5-12(4-9)21-7-18-15(20-21)19-11-1-2-13-14(6-11)23-8-22-13/h1-7H,8H2,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?
N-(1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine has a molecular weight of 316.27 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 134589810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).