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

C17H16F2N4O3 — CID 134589932

IUPAC1-(3,5-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
SMILESCOc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(OC)c1OC
InChIInChI=1S/C17H16F2N4O3/c1-24-14-7-12(8-15(25-2)16(14)26-3)21-17-20-9-23(22-17)13-5-10(18)4-11(19)6-13/h4-9H,1-3H3,(H,21,22)
InChIKeyHIZSBSBDLXWURH-UHFFFAOYSA-N
MW362.34 g/mol
LogP3.31
Rot. Bonds6

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

1-(3,5-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine (PubChem CID 134589932) has the molecular formula C17H16F2N4O3 and a molecular weight of 362.34 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
PubChem CID134589932
Molecular FormulaC17H16F2N4O3
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC Name1-(3,5-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
SMILESCOc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(OC)c1OC
InChIInChI=1S/C17H16F2N4O3/c1-24-14-7-12(8-15(25-2)16(14)26-3)21-17-20-9-23(22-17)13-5-10(18)4-11(19)6-13/h4-9H,1-3H3,(H,21,22)
InChIKeyHIZSBSBDLXWURH-UHFFFAOYSA-N
XLogP3.31
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 1-(3,5-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine (CID 134589932) is 1-(3,5-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-(3,5-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 1-(3,5-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine is COc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(OC)c1OC.
What is the InChIKey of 1-(3,5-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
The InChIKey is HIZSBSBDLXWURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O3/c1-24-14-7-12(8-15(25-2)16(14)26-3)21-17-20-9-23(22-17)13-5-10(18)4-11(19)6-13/h4-9H,1-3H3,(H,21,22).
What are the key properties of 1-(3,5-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
1-(3,5-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine has a molecular weight of 362.34 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 134589932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).