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

C15H10F2N4O2 — CID 134589988

IUPACN-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-1,2,4-triazol-3-amine
SMILESFc1ccc(-n2cnc(Nc3ccc4c(c3)OCO4)n2)cc1F
InChIInChI=1S/C15H10F2N4O2/c16-11-3-2-10(6-12(11)17)21-7-18-15(20-21)19-9-1-4-13-14(5-9)23-8-22-13/h1-7H,8H2,(H,19,20)
InChIKeyCXZCMQUTQJNBDW-UHFFFAOYSA-N
MW316.27 g/mol
LogP3.02
Rot. Bonds3

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

N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-1,2,4-triazol-3-amine (PubChem CID 134589988) 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-(3,4-difluorophenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-1,2,4-triazol-3-amine
PubChem CID134589988
Molecular FormulaC15H10F2N4O2
Molecular Weight316.27 g/mol
Exact Mass316.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-1,2,4-triazol-3-amine
SMILESFc1ccc(-n2cnc(Nc3ccc4c(c3)OCO4)n2)cc1F
InChIInChI=1S/C15H10F2N4O2/c16-11-3-2-10(6-12(11)17)21-7-18-15(20-21)19-9-1-4-13-14(5-9)23-8-22-13/h1-7H,8H2,(H,19,20)
InChIKeyCXZCMQUTQJNBDW-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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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-1,2,4-triazol-3-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-1,2,4-triazol-3-amine (CID 134589988) is N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-1,2,4-triazol-3-amine is Fc1ccc(-n2cnc(Nc3ccc4c(c3)OCO4)n2)cc1F.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-1,2,4-triazol-3-amine?
The InChIKey is CXZCMQUTQJNBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N4O2/c16-11-3-2-10(6-12(11)17)21-7-18-15(20-21)19-9-1-4-13-14(5-9)23-8-22-13/h1-7H,8H2,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-1,2,4-triazol-3-amine?
N-(1,3-benzodioxol-5-yl)-1-(3,4-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-(3,4-difluorophenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 134589988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).