N-tert-butyl-5-oxo-3-propan-2-yl-4H-1,2,4-triazole-1-carboxamide

C10H18N4O2 — CID 135742572

IUPACN-tert-butyl-5-oxo-3-propan-2-yl-4H-1,2,4-triazole-1-carboxamide
SMILESCC(C)c1nn(C(=O)NC(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C10H18N4O2/c1-6(2)7-11-8(15)14(13-7)9(16)12-10(3,4)5/h6H,1-5H3,(H,12,16)(H,11,13,15)
InChIKeyROZCMVNPWNQNEH-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.05
Rot. Bonds1

About N-tert-butyl-5-oxo-3-propan-2-yl-4H-1,2,4-triazole-1-carboxamide

N-tert-butyl-5-oxo-3-propan-2-yl-4H-1,2,4-triazole-1-carboxamide (PubChem CID 135742572) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is N-tert-butyl-5-oxo-3-propan-2-yl-4H-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-oxo-3-propan-2-yl-4H-1,2,4-triazole-1-carboxamide
PubChem CID135742572
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC NameN-tert-butyl-5-oxo-3-propan-2-yl-4H-1,2,4-triazole-1-carboxamide
SMILESCC(C)c1nn(C(=O)NC(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C10H18N4O2/c1-6(2)7-11-8(15)14(13-7)9(16)12-10(3,4)5/h6H,1-5H3,(H,12,16)(H,11,13,15)
InChIKeyROZCMVNPWNQNEH-UHFFFAOYSA-N
XLogP1.05
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-oxo-3-propan-2-yl-4H-1,2,4-triazole-1-carboxamide?
The IUPAC name of N-tert-butyl-5-oxo-3-propan-2-yl-4H-1,2,4-triazole-1-carboxamide (CID 135742572) is N-tert-butyl-5-oxo-3-propan-2-yl-4H-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for N-tert-butyl-5-oxo-3-propan-2-yl-4H-1,2,4-triazole-1-carboxamide?
The canonical SMILES for N-tert-butyl-5-oxo-3-propan-2-yl-4H-1,2,4-triazole-1-carboxamide is CC(C)c1nn(C(=O)NC(C)(C)C)c(=O)[nH]1.
What is the InChIKey of N-tert-butyl-5-oxo-3-propan-2-yl-4H-1,2,4-triazole-1-carboxamide?
The InChIKey is ROZCMVNPWNQNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-6(2)7-11-8(15)14(13-7)9(16)12-10(3,4)5/h6H,1-5H3,(H,12,16)(H,11,13,15).
What are the key properties of N-tert-butyl-5-oxo-3-propan-2-yl-4H-1,2,4-triazole-1-carboxamide?
N-tert-butyl-5-oxo-3-propan-2-yl-4H-1,2,4-triazole-1-carboxamide has a molecular weight of 226.28 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-oxo-3-propan-2-yl-4H-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 135742572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).