3-methoxy-6-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]benzene-1,2-diamine

C18H21N5O4 — CID 56840438

IUPAC3-methoxy-6-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]benzene-1,2-diamine
SMILESCOc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)c(N)c1N
InChIInChI=1S/C18H21N5O4/c1-24-13-6-5-11(16(19)17(13)20)12-9-21-22-23(12)10-7-14(25-2)18(27-4)15(8-10)26-3/h5-9H,19-20H2,1-4H3
InChIKeyCLDXJIRNQRAMRA-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.13
Rot. Bonds6

About 3-methoxy-6-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]benzene-1,2-diamine

3-methoxy-6-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]benzene-1,2-diamine (PubChem CID 56840438) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-methoxy-6-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-methoxy-6-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]benzene-1,2-diamine
PubChem CID56840438
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name3-methoxy-6-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]benzene-1,2-diamine
SMILESCOc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)c(N)c1N
InChIInChI=1S/C18H21N5O4/c1-24-13-6-5-11(16(19)17(13)20)12-9-21-22-23(12)10-7-14(25-2)18(27-4)15(8-10)26-3/h5-9H,19-20H2,1-4H3
InChIKeyCLDXJIRNQRAMRA-UHFFFAOYSA-N
XLogP2.13
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-Methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenol
CID 25067808
5-(4-Methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-1H-1,2,3-triazole
CID 44585270
1-(4-Methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1H-1,2,3-triazole
CID 44585261
2-Methoxy-5-[2-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]aniline
CID 11810398
1-(3,4,5-Trimethoxyphenyl)-5-(3-amino-4-methoxyphenyl)-1,2,3-triazole
CID 25014635
2-Methoxy-5-[5-(3,4,5-trimethoxyphenyl)triazol-1-yl]aniline
CID 44585269
1-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1H-1,2,3-triazole
CID 73334561
5-Methoxy-2-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenol
CID 136126530
2-Methoxy-5-[5-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenol
CID 44585268
5-(3-Bromo-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole
CID 44585271
5-(4-Methoxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)triazole
CID 44585276
2-Methoxy-5-[[5-(3,4,5-trimethoxyphenyl)triazol-1-yl]methyl]aniline
CID 46937318

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]benzene-1,2-diamine?
The IUPAC name of 3-methoxy-6-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]benzene-1,2-diamine (CID 56840438) is 3-methoxy-6-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]benzene-1,2-diamine.
What is the SMILES notation for 3-methoxy-6-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]benzene-1,2-diamine?
The canonical SMILES for 3-methoxy-6-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]benzene-1,2-diamine is COc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)c(N)c1N.
What is the InChIKey of 3-methoxy-6-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]benzene-1,2-diamine?
The InChIKey is CLDXJIRNQRAMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-24-13-6-5-11(16(19)17(13)20)12-9-21-22-23(12)10-7-14(25-2)18(27-4)15(8-10)26-3/h5-9H,19-20H2,1-4H3.
What are the key properties of 3-methoxy-6-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]benzene-1,2-diamine?
3-methoxy-6-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]benzene-1,2-diamine has a molecular weight of 371.40 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]benzene-1,2-diamine is sourced from PubChem (CID 56840438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).