1-[5-[(tert-butylamino)methyl]-2-pyridinyl]-1,2,4-triazole-3-carbonitrile

C13H16N6 — CID 80636122

IUPAC1-[5-[(tert-butylamino)methyl]-2-pyridinyl]-1,2,4-triazole-3-carbonitrile
SMILESCC(C)(C)NCc1ccc(-n2cnc(C#N)n2)nc1
InChIInChI=1S/C13H16N6/c1-13(2,3)17-8-10-4-5-12(15-7-10)19-9-16-11(6-14)18-19/h4-5,7,9,17H,8H2,1-3H3
InChIKeyQHJDZGKOWRIFEU-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.42
Rot. Bonds3

About 1-[5-[(tert-butylamino)methyl]-2-pyridinyl]-1,2,4-triazole-3-carbonitrile

1-[5-[(tert-butylamino)methyl]-2-pyridinyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 80636122) has the molecular formula C13H16N6 and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-[5-[(tert-butylamino)methyl]-2-pyridinyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[5-[(tert-butylamino)methyl]-2-pyridinyl]-1,2,4-triazole-3-carbonitrile
PubChem CID80636122
Molecular FormulaC13H16N6
Molecular Weight256.31 g/mol
Exact Mass256.14
IUPAC Name1-[5-[(tert-butylamino)methyl]-2-pyridinyl]-1,2,4-triazole-3-carbonitrile
SMILESCC(C)(C)NCc1ccc(-n2cnc(C#N)n2)nc1
InChIInChI=1S/C13H16N6/c1-13(2,3)17-8-10-4-5-12(15-7-10)19-9-16-11(6-14)18-19/h4-5,7,9,17H,8H2,1-3H3
InChIKeyQHJDZGKOWRIFEU-UHFFFAOYSA-N
XLogP1.42
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(methylaminomethyl)-2-pyridinyl]-1,2,4-triazole-3-carbonitrile
CID 80635415
1-[5-[(tert-butylamino)methyl]-2-pyridinyl]imidazole-2-carbonitrile
CID 80636199
1-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-1,2,4-triazole-3-carbonitrile
CID 55157728
1-[2-(tert-butylamino)ethyl]-1,2,4-triazole-3-carbonitrile
CID 62950499
1-[4-[(tert-butylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile
CID 115944857
1-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile
CID 55155438
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 22251747
2-methyl-N-[[6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]methyl]propan-2-amine
CID 114412625
1-[5-[(cyclopropylamino)methyl]-3-methyl-2-pyridinyl]-1,2,4-triazole-3-carbonitrile
CID 80635344
N-[(6-methoxy-3-pyridinyl)methyl]-2-methylpropan-2-amine
CID 62292084
N-[(6-tert-butylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine
CID 80639274
5-ethyl-2-(3-methyl-1,2,4-triazol-1-yl)pyridine
CID 142333101

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(tert-butylamino)methyl]-2-pyridinyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[5-[(tert-butylamino)methyl]-2-pyridinyl]-1,2,4-triazole-3-carbonitrile (CID 80636122) is 1-[5-[(tert-butylamino)methyl]-2-pyridinyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[5-[(tert-butylamino)methyl]-2-pyridinyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[5-[(tert-butylamino)methyl]-2-pyridinyl]-1,2,4-triazole-3-carbonitrile is CC(C)(C)NCc1ccc(-n2cnc(C#N)n2)nc1.
What is the InChIKey of 1-[5-[(tert-butylamino)methyl]-2-pyridinyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is QHJDZGKOWRIFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6/c1-13(2,3)17-8-10-4-5-12(15-7-10)19-9-16-11(6-14)18-19/h4-5,7,9,17H,8H2,1-3H3.
What are the key properties of 1-[5-[(tert-butylamino)methyl]-2-pyridinyl]-1,2,4-triazole-3-carbonitrile?
1-[5-[(tert-butylamino)methyl]-2-pyridinyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 256.31 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(tert-butylamino)methyl]-2-pyridinyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 80636122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).