tert-butyl N-[4-[(2,4-dihydroxybenzoyl)amino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamate

C23H28N6O5 — CID 25106202

IUPACtert-butyl N-[4-[(2,4-dihydroxybenzoyl)amino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(NC(=O)c1ccc(O)cc1O)c1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C23H28N6O5/c1-23(2,3)34-22(33)25-10-4-5-17(26-21(32)16-7-6-15(30)13-18(16)31)20-27-19(28-29-20)14-8-11-24-12-9-14/h6-9,11-13,17,30-31H,4-5,10H2,1-3H3,(H,25,33)(H,26,32)(H,27,28,29)
InChIKeyBUCSYGHKQWQDOC-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.05
Rot. Bonds8

About tert-butyl N-[4-[(2,4-dihydroxybenzoyl)amino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamate

tert-butyl N-[4-[(2,4-dihydroxybenzoyl)amino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamate (PubChem CID 25106202) has the molecular formula C23H28N6O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is tert-butyl N-[4-[(2,4-dihydroxybenzoyl)amino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2,4-dihydroxybenzoyl)amino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamate
PubChem CID25106202
Molecular FormulaC23H28N6O5
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC Nametert-butyl N-[4-[(2,4-dihydroxybenzoyl)amino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(NC(=O)c1ccc(O)cc1O)c1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C23H28N6O5/c1-23(2,3)34-22(33)25-10-4-5-17(26-21(32)16-7-6-15(30)13-18(16)31)20-27-19(28-29-20)14-8-11-24-12-9-14/h6-9,11-13,17,30-31H,4-5,10H2,1-3H3,(H,25,33)(H,26,32)(H,27,28,29)
InChIKeyBUCSYGHKQWQDOC-UHFFFAOYSA-N
XLogP3.05
TPSA162.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[(2,4-dihydroxybenzoyl)amino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

{6-[5-(2-Hydroxy-4-methoxy-phenyl)-[1,2,4]oxadiazol-3-yl]-pyridin-3-yl}-carbamic acid tert-butyl ester
CID 135429404
3-{5-[1-(2,4-Dimethoxybenzoyl)piperidin-2-YL]-4H-1,2,4-triazol-3-YL}pyridine
CID 124071816
4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide;2,2,2-trifluoroacetic acid
CID 117078847
2,4-dihydroxy-N-((3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl)methyl)benzamide
CID 24740245
tert-butyl N-[(3S)-3-[(2,4-dihydroxybenzoyl)amino]-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate
CID 25106126
tert-butyl N-[(2S)-2-[(2,4-dihydroxybenzoyl)amino]-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]carbamate
CID 25106203
2,4-dihydroxy-N-((4-(pyridin-4-yl)-1H-imidazol-2-yl)methyl)benzamide
CID 25106717
2,4-dihydroxy-N-((2-(pyridin-4-yl)-1H-imidazol-4-yl)methyl)benzamide
CID 25106804
2-hydroxy-3-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 25106892
2-hydroxy-6-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 25106893
2-hydroxy-4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 25106894
2-hydroxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 25106982

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2,4-dihydroxybenzoyl)amino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2,4-dihydroxybenzoyl)amino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamate (CID 25106202) is tert-butyl N-[4-[(2,4-dihydroxybenzoyl)amino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2,4-dihydroxybenzoyl)amino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2,4-dihydroxybenzoyl)amino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamate is CC(C)(C)OC(=O)NCCCC(NC(=O)c1ccc(O)cc1O)c1nc(-c2ccncc2)n[nH]1.
What is the InChIKey of tert-butyl N-[4-[(2,4-dihydroxybenzoyl)amino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamate?
The InChIKey is BUCSYGHKQWQDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O5/c1-23(2,3)34-22(33)25-10-4-5-17(26-21(32)16-7-6-15(30)13-18(16)31)20-27-19(28-29-20)14-8-11-24-12-9-14/h6-9,11-13,17,30-31H,4-5,10H2,1-3H3,(H,25,33)(H,26,32)(H,27,28,29).
What are the key properties of tert-butyl N-[4-[(2,4-dihydroxybenzoyl)amino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamate?
tert-butyl N-[4-[(2,4-dihydroxybenzoyl)amino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamate has a molecular weight of 468.51 g/mol, XLogP of 3.05, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2,4-dihydroxybenzoyl)amino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)butyl]carbamate is sourced from PubChem (CID 25106202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).