N-tert-butyl-N-chloro-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide

C9H16ClN5O2 — CID 19773900

IUPACN-tert-butyl-N-chloro-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide
SMILESCNc1nn(C(=O)N(Cl)C(C)(C)C)c(=O)n1C
InChIInChI=1S/C9H16ClN5O2/c1-9(2,3)15(10)8(17)14-7(16)13(5)6(11-4)12-14/h1-5H3,(H,11,12)
InChIKeyJJBJXXPTCCRXSG-UHFFFAOYSA-N
MW261.71 g/mol
LogP0.85
Rot. Bonds1

About N-tert-butyl-N-chloro-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide

N-tert-butyl-N-chloro-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide (PubChem CID 19773900) has the molecular formula C9H16ClN5O2 and a molecular weight of 261.71 g/mol. Its IUPAC name is N-tert-butyl-N-chloro-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-N-chloro-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide
PubChem CID19773900
Molecular FormulaC9H16ClN5O2
Molecular Weight261.71 g/mol
Exact Mass261.10
IUPAC NameN-tert-butyl-N-chloro-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide
SMILESCNc1nn(C(=O)N(Cl)C(C)(C)C)c(=O)n1C
InChIInChI=1S/C9H16ClN5O2/c1-9(2,3)15(10)8(17)14-7(16)13(5)6(11-4)12-14/h1-5H3,(H,11,12)
InChIKeyJJBJXXPTCCRXSG-UHFFFAOYSA-N
XLogP0.85
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-chloro-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide?
The IUPAC name of N-tert-butyl-N-chloro-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide (CID 19773900) is N-tert-butyl-N-chloro-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for N-tert-butyl-N-chloro-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide?
The canonical SMILES for N-tert-butyl-N-chloro-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide is CNc1nn(C(=O)N(Cl)C(C)(C)C)c(=O)n1C.
What is the InChIKey of N-tert-butyl-N-chloro-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide?
The InChIKey is JJBJXXPTCCRXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN5O2/c1-9(2,3)15(10)8(17)14-7(16)13(5)6(11-4)12-14/h1-5H3,(H,11,12).
What are the key properties of N-tert-butyl-N-chloro-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide?
N-tert-butyl-N-chloro-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide has a molecular weight of 261.71 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-chloro-4-methyl-3-(methylamino)-5-oxo-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 19773900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).