5-tert-butyl-N-(5-hydroxypentyl)-N-methyl-1H-1,2,4-triazole-3-carboxamide

C13H24N4O2 — CID 107203152

IUPAC5-tert-butyl-N-(5-hydroxypentyl)-N-methyl-1H-1,2,4-triazole-3-carboxamide
SMILESCN(CCCCCO)C(=O)c1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C13H24N4O2/c1-13(2,3)12-14-10(15-16-12)11(19)17(4)8-6-5-7-9-18/h18H,5-9H2,1-4H3,(H,14,15,16)
InChIKeyMIJYQBMQYPTOCC-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.34
Rot. Bonds6

About 5-tert-butyl-N-(5-hydroxypentyl)-N-methyl-1H-1,2,4-triazole-3-carboxamide

5-tert-butyl-N-(5-hydroxypentyl)-N-methyl-1H-1,2,4-triazole-3-carboxamide (PubChem CID 107203152) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 5-tert-butyl-N-(5-hydroxypentyl)-N-methyl-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(5-hydroxypentyl)-N-methyl-1H-1,2,4-triazole-3-carboxamide
PubChem CID107203152
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name5-tert-butyl-N-(5-hydroxypentyl)-N-methyl-1H-1,2,4-triazole-3-carboxamide
SMILESCN(CCCCCO)C(=O)c1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C13H24N4O2/c1-13(2,3)12-14-10(15-16-12)11(19)17(4)8-6-5-7-9-18/h18H,5-9H2,1-4H3,(H,14,15,16)
InChIKeyMIJYQBMQYPTOCC-UHFFFAOYSA-N
XLogP1.34
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1H-1,2,4-triazole-3-carboxamide
CID 113476032
ethyl 2-[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-methylamino]acetate
CID 107858351
5-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid
CID 55263666
N-(2-ethoxyethyl)-5-ethyl-N-methyl-1H-1,2,4-triazole-3-carboxamide
CID 81061713
N-(5-hydroxypentyl)-N,6-dimethylpyridine-3-carboxamide
CID 107201918
5-hydroxypentyl(methyl)carbamic acid
CID 90197062
N-(5-hydroxypentyl)-N,2,2-trimethylbutanamide
CID 107202384
2,6-dihydroxy-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107329756
(5-tert-butyl-1H-1,2,4-triazol-3-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102963839
2-fluoro-N-(5-hydroxypentyl)-N-methylpyridine-4-carboxamide
CID 107199083
5-tert-butyl-N-[2-methyl-3-(methylamino)propyl]-1H-1,2,4-triazole-3-carboxamide
CID 113282505
N-(5-hydroxypentyl)-N,1-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 107202460

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(5-hydroxypentyl)-N-methyl-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-(5-hydroxypentyl)-N-methyl-1H-1,2,4-triazole-3-carboxamide (CID 107203152) is 5-tert-butyl-N-(5-hydroxypentyl)-N-methyl-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(5-hydroxypentyl)-N-methyl-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(5-hydroxypentyl)-N-methyl-1H-1,2,4-triazole-3-carboxamide is CN(CCCCCO)C(=O)c1n[nH]c(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-N-(5-hydroxypentyl)-N-methyl-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is MIJYQBMQYPTOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-13(2,3)12-14-10(15-16-12)11(19)17(4)8-6-5-7-9-18/h18H,5-9H2,1-4H3,(H,14,15,16).
What are the key properties of 5-tert-butyl-N-(5-hydroxypentyl)-N-methyl-1H-1,2,4-triazole-3-carboxamide?
5-tert-butyl-N-(5-hydroxypentyl)-N-methyl-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 268.36 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(5-hydroxypentyl)-N-methyl-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 107203152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).