3-[[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid

C13H22N4O3 — CID 81065401

IUPAC3-[[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)c1n[nH]c(C(C)(C)C)n1)CC(=O)O
InChIInChI=1S/C13H22N4O3/c1-5-8(6-9(18)19)7-14-11(20)10-15-12(17-16-10)13(2,3)4/h8H,5-7H2,1-4H3,(H,14,20)(H,18,19)(H,15,16,17)
InChIKeyXKNUZSYKYGJPBL-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.33
Rot. Bonds6

About 3-[[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid

3-[[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid (PubChem CID 81065401) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid
PubChem CID81065401
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name3-[[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)c1n[nH]c(C(C)(C)C)n1)CC(=O)O
InChIInChI=1S/C13H22N4O3/c1-5-8(6-9(18)19)7-14-11(20)10-15-12(17-16-10)13(2,3)4/h8H,5-7H2,1-4H3,(H,14,20)(H,18,19)(H,15,16,17)
InChIKeyXKNUZSYKYGJPBL-UHFFFAOYSA-N
XLogP1.33
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid
CID 81063659
5-tert-butyl-N-[2-methyl-3-(methylamino)propyl]-1H-1,2,4-triazole-3-carboxamide
CID 113282505
5-tert-butyl-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3-carboxamide
CID 114156977
5-tert-butyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide
CID 115326890
5-tert-butyl-N-[(1-methylpyrrol-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 106391213
5-tert-butyl-N-(thian-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
CID 80612118
3-[[(4-fluorobenzoyl)amino]methyl]pentanoic acid
CID 81066397
3-[[(2,6-dimethylpyridine-3-carbonyl)amino]methyl]pentanoic acid
CID 81067028
3-methoxy-4-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid
CID 103152362
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
CID 81066904
N-(2-amino-1-cyclopentylethyl)-5-tert-butyl-1H-1,2,4-triazole-3-carboxamide
CID 106737647
3-[[(4-methylbenzoyl)amino]methyl]pentanoic acid
CID 81065864

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid?
The IUPAC name of 3-[[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid (CID 81065401) is 3-[[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid is CCC(CNC(=O)c1n[nH]c(C(C)(C)C)n1)CC(=O)O.
What is the InChIKey of 3-[[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid?
The InChIKey is XKNUZSYKYGJPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-5-8(6-9(18)19)7-14-11(20)10-15-12(17-16-10)13(2,3)4/h8H,5-7H2,1-4H3,(H,14,20)(H,18,19)(H,15,16,17).
What are the key properties of 3-[[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid?
3-[[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 81065401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).