5-tert-butyl-N-[2-methyl-3-(methylamino)propyl]-1H-1,2,4-triazole-3-carboxamide

C12H23N5O — CID 113282505

IUPAC5-tert-butyl-N-[2-methyl-3-(methylamino)propyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCNCC(C)CNC(=O)c1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C12H23N5O/c1-8(6-13-5)7-14-10(18)9-15-11(17-16-9)12(2,3)4/h8,13H,6-7H2,1-5H3,(H,14,18)(H,15,16,17)
InChIKeyYPGNUZQEZMHZKP-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.69
Rot. Bonds5

About 5-tert-butyl-N-[2-methyl-3-(methylamino)propyl]-1H-1,2,4-triazole-3-carboxamide

5-tert-butyl-N-[2-methyl-3-(methylamino)propyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 113282505) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-methyl-3-(methylamino)propyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[2-methyl-3-(methylamino)propyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID113282505
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC Name5-tert-butyl-N-[2-methyl-3-(methylamino)propyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCNCC(C)CNC(=O)c1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C12H23N5O/c1-8(6-13-5)7-14-10(18)9-15-11(17-16-9)12(2,3)4/h8,13H,6-7H2,1-5H3,(H,14,18)(H,15,16,17)
InChIKeyYPGNUZQEZMHZKP-UHFFFAOYSA-N
XLogP0.69
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide
CID 115326890
3-[[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid
CID 81065401
5-tert-butyl-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3-carboxamide
CID 114156977
5-tert-butyl-N-[(4-ethylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 106900631
5-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid
CID 55263666
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
5-tert-butyl-N-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 106102988
5-tert-butyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-1,2,4-triazole-3-carboxamide
CID 80689531
N-[(2S)-2-hydroxypropyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 107858442
N-(2-amino-1-cyclopentylethyl)-5-tert-butyl-1H-1,2,4-triazole-3-carboxamide
CID 106737647
4,4-dimethyl-2-[[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid
CID 107474244

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[2-methyl-3-(methylamino)propyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[2-methyl-3-(methylamino)propyl]-1H-1,2,4-triazole-3-carboxamide (CID 113282505) is 5-tert-butyl-N-[2-methyl-3-(methylamino)propyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[2-methyl-3-(methylamino)propyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[2-methyl-3-(methylamino)propyl]-1H-1,2,4-triazole-3-carboxamide is CNCC(C)CNC(=O)c1n[nH]c(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-N-[2-methyl-3-(methylamino)propyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is YPGNUZQEZMHZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O/c1-8(6-13-5)7-14-10(18)9-15-11(17-16-9)12(2,3)4/h8,13H,6-7H2,1-5H3,(H,14,18)(H,15,16,17).
What are the key properties of 5-tert-butyl-N-[2-methyl-3-(methylamino)propyl]-1H-1,2,4-triazole-3-carboxamide?
5-tert-butyl-N-[2-methyl-3-(methylamino)propyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 253.35 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[2-methyl-3-(methylamino)propyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 113282505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).