[4-(2,4-dihydroxyanilino)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamic acid

C18H20N6O4 — CID 69191455

IUPAC[4-(2,4-dihydroxyanilino)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamic acid
SMILESO=C(O)NCCCC(Nc1ccc(O)cc1O)c1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C18H20N6O4/c25-12-3-4-13(15(26)10-12)21-14(2-1-7-20-18(27)28)17-22-16(23-24-17)11-5-8-19-9-6-11/h3-6,8-10,14,20-21,25-26H,1-2,7H2,(H,27,28)(H,22,23,24)
InChIKeyMGGVULNEVAMUAD-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.48
Rot. Bonds8

About [4-(2,4-dihydroxyanilino)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamic acid

[4-(2,4-dihydroxyanilino)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamic acid (PubChem CID 69191455) has the molecular formula C18H20N6O4 and a molecular weight of 384.40 g/mol. Its IUPAC name is [4-(2,4-dihydroxyanilino)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamic acid.

Molecular Properties

Compound Name[4-(2,4-dihydroxyanilino)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamic acid
PubChem CID69191455
Molecular FormulaC18H20N6O4
Molecular Weight384.40 g/mol
Exact Mass384.15
IUPAC Name[4-(2,4-dihydroxyanilino)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamic acid
SMILESO=C(O)NCCCC(Nc1ccc(O)cc1O)c1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C18H20N6O4/c25-12-3-4-13(15(26)10-12)21-14(2-1-7-20-18(27)28)17-22-16(23-24-17)11-5-8-19-9-6-11/h3-6,8-10,14,20-21,25-26H,1-2,7H2,(H,27,28)(H,22,23,24)
InChIKeyMGGVULNEVAMUAD-UHFFFAOYSA-N
XLogP2.48
TPSA156.28 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.40
LogP ≤ 52.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(2,4-dihydroxyanilino)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamic acid 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 [4-(2,4-dihydroxyanilino)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamic acid?
The IUPAC name of [4-(2,4-dihydroxyanilino)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamic acid (CID 69191455) is [4-(2,4-dihydroxyanilino)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamic acid.
What is the SMILES notation for [4-(2,4-dihydroxyanilino)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamic acid?
The canonical SMILES for [4-(2,4-dihydroxyanilino)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamic acid is O=C(O)NCCCC(Nc1ccc(O)cc1O)c1nc(-c2ccncc2)n[nH]1.
What is the InChIKey of [4-(2,4-dihydroxyanilino)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamic acid?
The InChIKey is MGGVULNEVAMUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4/c25-12-3-4-13(15(26)10-12)21-14(2-1-7-20-18(27)28)17-22-16(23-24-17)11-5-8-19-9-6-11/h3-6,8-10,14,20-21,25-26H,1-2,7H2,(H,27,28)(H,22,23,24).
What are the key properties of [4-(2,4-dihydroxyanilino)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamic acid?
[4-(2,4-dihydroxyanilino)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamic acid has a molecular weight of 384.40 g/mol, XLogP of 2.48, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dihydroxyanilino)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamic acid is sourced from PubChem (CID 69191455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).