1-(2,4-difluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

C17H17F2N5O3 — CID 58976860

IUPAC1-(2,4-difluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3ccc(F)cc3F)n2)cc(OC)c1OC
InChIInChI=1S/C17H17F2N5O3/c1-25-13-7-10(8-14(26-2)15(13)27-3)21-17-22-16(20)24(23-17)12-5-4-9(18)6-11(12)19/h4-8H,1-3H3,(H3,20,21,22,23)
InChIKeyKSKHJQKHUDVBMO-UHFFFAOYSA-N
MW377.35 g/mol
LogP2.90
Rot. Bonds6

About 1-(2,4-difluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

1-(2,4-difluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 58976860) has the molecular formula C17H17F2N5O3 and a molecular weight of 377.35 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
PubChem CID58976860
Molecular FormulaC17H17F2N5O3
Molecular Weight377.35 g/mol
Exact Mass377.13
IUPAC Name1-(2,4-difluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3ccc(F)cc3F)n2)cc(OC)c1OC
InChIInChI=1S/C17H17F2N5O3/c1-25-13-7-10(8-14(26-2)15(13)27-3)21-17-22-16(20)24(23-17)12-5-4-9(18)6-11(12)19/h4-8H,1-3H3,(H3,20,21,22,23)
InChIKeyKSKHJQKHUDVBMO-UHFFFAOYSA-N
XLogP2.90
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(2,4-difluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (CID 58976860) is 1-(2,4-difluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)n(-c3ccc(F)cc3F)n2)cc(OC)c1OC.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is KSKHJQKHUDVBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O3/c1-25-13-7-10(8-14(26-2)15(13)27-3)21-17-22-16(20)24(23-17)12-5-4-9(18)6-11(12)19/h4-8H,1-3H3,(H3,20,21,22,23).
What are the key properties of 1-(2,4-difluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
1-(2,4-difluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 377.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).