3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-1-N-(2-methoxyethyl)-5-methylbenzene-1,3-diamine

C18H19F2N5O — CID 142371440

IUPAC3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-1-N-(2-methoxyethyl)-5-methylbenzene-1,3-diamine
SMILESCOCCNc1cc(C)cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C18H19F2N5O/c1-12-5-15(21-3-4-26-2)10-16(6-12)23-18-22-11-25(24-18)17-8-13(19)7-14(20)9-17/h5-11,21H,3-4H2,1-2H3,(H,23,24)
InChIKeyUDQCWUSYGNCKPB-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.66
Rot. Bonds7

About 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-1-N-(2-methoxyethyl)-5-methylbenzene-1,3-diamine

3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-1-N-(2-methoxyethyl)-5-methylbenzene-1,3-diamine (PubChem CID 142371440) has the molecular formula C18H19F2N5O and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-1-N-(2-methoxyethyl)-5-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-1-N-(2-methoxyethyl)-5-methylbenzene-1,3-diamine
PubChem CID142371440
Molecular FormulaC18H19F2N5O
Molecular Weight359.38 g/mol
Exact Mass359.16
IUPAC Name3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-1-N-(2-methoxyethyl)-5-methylbenzene-1,3-diamine
SMILESCOCCNc1cc(C)cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C18H19F2N5O/c1-12-5-15(21-3-4-26-2)10-16(6-12)23-18-22-11-25(24-18)17-8-13(19)7-14(20)9-17/h5-11,21H,3-4H2,1-2H3,(H,23,24)
InChIKeyUDQCWUSYGNCKPB-UHFFFAOYSA-N
XLogP3.66
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-1-N-(2-methoxyethyl)-5-methylbenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-1-N-(2-methoxyethyl)-5-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-1-N-(2-methoxyethyl)-5-methylbenzene-1,3-diamine (CID 142371440) is 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-1-N-(2-methoxyethyl)-5-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-1-N-(2-methoxyethyl)-5-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-1-N-(2-methoxyethyl)-5-methylbenzene-1,3-diamine is COCCNc1cc(C)cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c1.
What is the InChIKey of 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-1-N-(2-methoxyethyl)-5-methylbenzene-1,3-diamine?
The InChIKey is UDQCWUSYGNCKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O/c1-12-5-15(21-3-4-26-2)10-16(6-12)23-18-22-11-25(24-18)17-8-13(19)7-14(20)9-17/h5-11,21H,3-4H2,1-2H3,(H,23,24).
What are the key properties of 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-1-N-(2-methoxyethyl)-5-methylbenzene-1,3-diamine?
3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-1-N-(2-methoxyethyl)-5-methylbenzene-1,3-diamine has a molecular weight of 359.38 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-1-N-(2-methoxyethyl)-5-methylbenzene-1,3-diamine is sourced from PubChem (CID 142371440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).