2-[8-[4-(diaminomethylideneamino)-3-hydroxybenzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetic acid

C16H14N6O5 — CID 155587111

IUPAC2-[8-[4-(diaminomethylideneamino)-3-hydroxybenzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)O)n3ncnc23)cc1O
InChIInChI=1S/C16H14N6O5/c17-16(18)21-10-3-1-8(5-11(10)23)15(26)27-12-4-2-9(6-13(24)25)22-14(12)19-7-20-22/h1-5,7,23H,6H2,(H,24,25)(H4,17,18,21)
InChIKeyUQCVPTAIJNQZAY-UHFFFAOYSA-N
MW370.33 g/mol
LogP0.19
Rot. Bonds5

About 2-[8-[4-(diaminomethylideneamino)-3-hydroxybenzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetic acid

2-[8-[4-(diaminomethylideneamino)-3-hydroxybenzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetic acid (PubChem CID 155587111) has the molecular formula C16H14N6O5 and a molecular weight of 370.33 g/mol. Its IUPAC name is 2-[8-[4-(diaminomethylideneamino)-3-hydroxybenzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[4-(diaminomethylideneamino)-3-hydroxybenzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetic acid
PubChem CID155587111
Molecular FormulaC16H14N6O5
Molecular Weight370.33 g/mol
Exact Mass370.10
IUPAC Name2-[8-[4-(diaminomethylideneamino)-3-hydroxybenzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)O)n3ncnc23)cc1O
InChIInChI=1S/C16H14N6O5/c17-16(18)21-10-3-1-8(5-11(10)23)15(26)27-12-4-2-9(6-13(24)25)22-14(12)19-7-20-22/h1-5,7,23H,6H2,(H,24,25)(H4,17,18,21)
InChIKeyUQCVPTAIJNQZAY-UHFFFAOYSA-N
XLogP0.19
TPSA178.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-(1-aminoethylideneamino)benzoate
CID 155587165
tert-butyl 2-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)acetate
CID 155587149
[2-(3,4-dihydroxybenzoyl)oxyphenyl] 3,4-dihydroxybenzoate
CID 59350326
2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid
CID 169440803
2-[3-(3,4-dihydroxybenzoyl)oxypropylsulfanyl]acetic acid
CID 176803074
2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid
CID 22443708
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
3-[4-(3,4-dihydroxybenzoyl)peroxy-3-hydroxyphenyl]propanoic acid
CID 166703971
[3-(3,4-dihydroxybenzoyl)oxyphenyl] 3,4-dihydroxybenzoate
CID 59350341
methyl 4-(2-amino-2-oxoethyl)-3-hydroxybenzoate
CID 69030416
phenyl 4-amino-3-hydroxybenzoate
CID 141431742
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287

Frequently Asked Questions

What is the IUPAC name of 2-[8-[4-(diaminomethylideneamino)-3-hydroxybenzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetic acid?
The IUPAC name of 2-[8-[4-(diaminomethylideneamino)-3-hydroxybenzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetic acid (CID 155587111) is 2-[8-[4-(diaminomethylideneamino)-3-hydroxybenzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetic acid.
What is the SMILES notation for 2-[8-[4-(diaminomethylideneamino)-3-hydroxybenzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetic acid?
The canonical SMILES for 2-[8-[4-(diaminomethylideneamino)-3-hydroxybenzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)O)n3ncnc23)cc1O.
What is the InChIKey of 2-[8-[4-(diaminomethylideneamino)-3-hydroxybenzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetic acid?
The InChIKey is UQCVPTAIJNQZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O5/c17-16(18)21-10-3-1-8(5-11(10)23)15(26)27-12-4-2-9(6-13(24)25)22-14(12)19-7-20-22/h1-5,7,23H,6H2,(H,24,25)(H4,17,18,21).
What are the key properties of 2-[8-[4-(diaminomethylideneamino)-3-hydroxybenzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetic acid?
2-[8-[4-(diaminomethylideneamino)-3-hydroxybenzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetic acid has a molecular weight of 370.33 g/mol, XLogP of 0.19, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[4-(diaminomethylideneamino)-3-hydroxybenzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetic acid is sourced from PubChem (CID 155587111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).