3-tert-butyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide

C9H16N4O — CID 19099688

IUPAC3-tert-butyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide
SMILESCN(C)C(=O)n1cnc(C(C)(C)C)n1
InChIInChI=1S/C9H16N4O/c1-9(2,3)7-10-6-13(11-7)8(14)12(4)5/h6H,1-5H3
InChIKeyDGSOKJQVOPLKOR-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.11
Rot. Bonds

About 3-tert-butyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide

3-tert-butyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide (PubChem CID 19099688) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-tert-butyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide
PubChem CID19099688
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name3-tert-butyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide
SMILESCN(C)C(=O)n1cnc(C(C)(C)C)n1
InChIInChI=1S/C9H16N4O/c1-9(2,3)7-10-6-13(11-7)8(14)12(4)5/h6H,1-5H3
InChIKeyDGSOKJQVOPLKOR-UHFFFAOYSA-N
XLogP1.11
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide?
The IUPAC name of 3-tert-butyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide (CID 19099688) is 3-tert-butyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 3-tert-butyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 3-tert-butyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide is CN(C)C(=O)n1cnc(C(C)(C)C)n1.
What is the InChIKey of 3-tert-butyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide?
The InChIKey is DGSOKJQVOPLKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-9(2,3)7-10-6-13(11-7)8(14)12(4)5/h6H,1-5H3.
What are the key properties of 3-tert-butyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide?
3-tert-butyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide has a molecular weight of 196.25 g/mol, XLogP of 1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 19099688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).