4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzoic acid

C17H17N5O4 — CID 10405910

IUPAC4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzoic acid
SMILESCOc1ccc(Nc2nc(N)n(-c3ccc(C(=O)O)cc3)n2)cc1OC
InChIInChI=1S/C17H17N5O4/c1-25-13-8-5-11(9-14(13)26-2)19-17-20-16(18)22(21-17)12-6-3-10(4-7-12)15(23)24/h3-9H,1-2H3,(H,23,24)(H3,18,19,20,21)
InChIKeyNJMXOPVRBDBOBD-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.31
Rot. Bonds6

About 4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzoic acid

4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzoic acid (PubChem CID 10405910) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzoic acid
PubChem CID10405910
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Name4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzoic acid
SMILESCOc1ccc(Nc2nc(N)n(-c3ccc(C(=O)O)cc3)n2)cc1OC
InChIInChI=1S/C17H17N5O4/c1-25-13-8-5-11(9-14(13)26-2)19-17-20-16(18)22(21-17)12-6-3-10(4-7-12)15(23)24/h3-9H,1-2H3,(H,23,24)(H3,18,19,20,21)
InChIKeyNJMXOPVRBDBOBD-UHFFFAOYSA-N
XLogP2.31
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzoic acid (CID 10405910) is 4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzoic acid is COc1ccc(Nc2nc(N)n(-c3ccc(C(=O)O)cc3)n2)cc1OC.
What is the InChIKey of 4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzoic acid?
The InChIKey is NJMXOPVRBDBOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-25-13-8-5-11(9-14(13)26-2)19-17-20-16(18)22(21-17)12-6-3-10(4-7-12)15(23)24/h3-9H,1-2H3,(H,23,24)(H3,18,19,20,21).
What are the key properties of 4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzoic acid?
4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzoic acid has a molecular weight of 355.35 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-3-(3,4-dimethoxyanilino)-1,2,4-triazol-1-yl]benzoic acid is sourced from PubChem (CID 10405910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).