4-amino-N-tert-butyl-5-oxo-3-propan-2-yl-1,2,4-triazole-1-carboxamide;N-(butoxymethyl)-N-(2-tert-butyl-6-methylphenyl)-2-chloroacetamide

C28H47ClN6O4 — CID 67544760

IUPAC4-amino-N-tert-butyl-5-oxo-3-propan-2-yl-1,2,4-triazole-1-carboxamide;N-(butoxymethyl)-N-(2-tert-butyl-6-methylphenyl)-2-chloroacetamide
SMILESCC(C)c1nn(C(=O)NC(C)(C)C)c(=O)n1N.CCCCOCN(C(=O)CCl)c1c(C)cccc1C(C)(C)C
InChIInChI=1S/C18H28ClNO2.C10H19N5O2/c1-6-7-11-22-13-20(16(21)12-19)17-14(2)9-8-10-15(17)18(3,4)5;1-6(2)7-13-15(9(17)14(7)11)8(16)12-10(3,4)5/h8-10H,6-7,11-13H2,1-5H3;6H,11H2,1-5H3,(H,12,16)
InChIKeyZGWNXTUTOPPBDY-UHFFFAOYSA-N
MW567.18 g/mol
LogP4.88
Rot. Bonds8

About 4-amino-N-tert-butyl-5-oxo-3-propan-2-yl-1,2,4-triazole-1-carboxamide;N-(butoxymethyl)-N-(2-tert-butyl-6-methylphenyl)-2-chloroacetamide

4-amino-N-tert-butyl-5-oxo-3-propan-2-yl-1,2,4-triazole-1-carboxamide;N-(butoxymethyl)-N-(2-tert-butyl-6-methylphenyl)-2-chloroacetamide (PubChem CID 67544760) has the molecular formula C28H47ClN6O4 and a molecular weight of 567.18 g/mol. Its IUPAC name is 4-amino-N-tert-butyl-5-oxo-3-propan-2-yl-1,2,4-triazole-1-carboxamide;N-(butoxymethyl)-N-(2-tert-butyl-6-methylphenyl)-2-chloroacetamide.

Molecular Properties

Compound Name4-amino-N-tert-butyl-5-oxo-3-propan-2-yl-1,2,4-triazole-1-carboxamide;N-(butoxymethyl)-N-(2-tert-butyl-6-methylphenyl)-2-chloroacetamide
PubChem CID67544760
Molecular FormulaC28H47ClN6O4
Molecular Weight567.18 g/mol
Exact Mass566.33
IUPAC Name4-amino-N-tert-butyl-5-oxo-3-propan-2-yl-1,2,4-triazole-1-carboxamide;N-(butoxymethyl)-N-(2-tert-butyl-6-methylphenyl)-2-chloroacetamide
SMILESCC(C)c1nn(C(=O)NC(C)(C)C)c(=O)n1N.CCCCOCN(C(=O)CCl)c1c(C)cccc1C(C)(C)C
InChIInChI=1S/C18H28ClNO2.C10H19N5O2/c1-6-7-11-22-13-20(16(21)12-19)17-14(2)9-8-10-15(17)18(3,4)5;1-6(2)7-13-15(9(17)14(7)11)8(16)12-10(3,4)5/h8-10H,6-7,11-13H2,1-5H3;6H,11H2,1-5H3,(H,12,16)
InChIKeyZGWNXTUTOPPBDY-UHFFFAOYSA-N
XLogP4.88
TPSA124.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.18
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-tert-butyl-5-oxo-3-propan-2-yl-1,2,4-triazole-1-carboxamide;N-(butoxymethyl)-N-(2-tert-butyl-6-methylphenyl)-2-chloroacetamide?
The IUPAC name of 4-amino-N-tert-butyl-5-oxo-3-propan-2-yl-1,2,4-triazole-1-carboxamide;N-(butoxymethyl)-N-(2-tert-butyl-6-methylphenyl)-2-chloroacetamide (CID 67544760) is 4-amino-N-tert-butyl-5-oxo-3-propan-2-yl-1,2,4-triazole-1-carboxamide;N-(butoxymethyl)-N-(2-tert-butyl-6-methylphenyl)-2-chloroacetamide.
What is the SMILES notation for 4-amino-N-tert-butyl-5-oxo-3-propan-2-yl-1,2,4-triazole-1-carboxamide;N-(butoxymethyl)-N-(2-tert-butyl-6-methylphenyl)-2-chloroacetamide?
The canonical SMILES for 4-amino-N-tert-butyl-5-oxo-3-propan-2-yl-1,2,4-triazole-1-carboxamide;N-(butoxymethyl)-N-(2-tert-butyl-6-methylphenyl)-2-chloroacetamide is CC(C)c1nn(C(=O)NC(C)(C)C)c(=O)n1N.CCCCOCN(C(=O)CCl)c1c(C)cccc1C(C)(C)C.
What is the InChIKey of 4-amino-N-tert-butyl-5-oxo-3-propan-2-yl-1,2,4-triazole-1-carboxamide;N-(butoxymethyl)-N-(2-tert-butyl-6-methylphenyl)-2-chloroacetamide?
The InChIKey is ZGWNXTUTOPPBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO2.C10H19N5O2/c1-6-7-11-22-13-20(16(21)12-19)17-14(2)9-8-10-15(17)18(3,4)5;1-6(2)7-13-15(9(17)14(7)11)8(16)12-10(3,4)5/h8-10H,6-7,11-13H2,1-5H3;6H,11H2,1-5H3,(H,12,16).
What are the key properties of 4-amino-N-tert-butyl-5-oxo-3-propan-2-yl-1,2,4-triazole-1-carboxamide;N-(butoxymethyl)-N-(2-tert-butyl-6-methylphenyl)-2-chloroacetamide?
4-amino-N-tert-butyl-5-oxo-3-propan-2-yl-1,2,4-triazole-1-carboxamide;N-(butoxymethyl)-N-(2-tert-butyl-6-methylphenyl)-2-chloroacetamide has a molecular weight of 567.18 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-tert-butyl-5-oxo-3-propan-2-yl-1,2,4-triazole-1-carboxamide;N-(butoxymethyl)-N-(2-tert-butyl-6-methylphenyl)-2-chloroacetamide is sourced from PubChem (CID 67544760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).