1-(1-tert-butylpyrazol-4-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine

C17H22N6 — CID 86808183

IUPAC1-(1-tert-butylpyrazol-4-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCC(C)(C)n1cc(CNCc2nncn2-c2ccccc2)cn1
InChIInChI=1S/C17H22N6/c1-17(2,3)23-12-14(10-20-23)9-18-11-16-21-19-13-22(16)15-7-5-4-6-8-15/h4-8,10,12-13,18H,9,11H2,1-3H3
InChIKeyCSHJZEUEJNYCAY-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.51
Rot. Bonds5

About 1-(1-tert-butylpyrazol-4-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine

1-(1-tert-butylpyrazol-4-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 86808183) has the molecular formula C17H22N6 and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-(1-tert-butylpyrazol-4-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1-tert-butylpyrazol-4-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID86808183
Molecular FormulaC17H22N6
Molecular Weight310.40 g/mol
Exact Mass310.19
IUPAC Name1-(1-tert-butylpyrazol-4-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCC(C)(C)n1cc(CNCc2nncn2-c2ccccc2)cn1
InChIInChI=1S/C17H22N6/c1-17(2,3)23-12-14(10-20-23)9-18-11-16-21-19-13-22(16)15-7-5-4-6-8-15/h4-8,10,12-13,18H,9,11H2,1-3H3
InChIKeyCSHJZEUEJNYCAY-UHFFFAOYSA-N
XLogP2.51
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(1-tert-butylpyrazol-4-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine with MolForge

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Related Compounds

1-(1-benzylpyrazol-4-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 38059529
N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(2-ethylphenyl)methanamine
CID 64681132
N-[(1-tert-butylpyrazol-4-yl)methyl]-2-phenylpropan-1-amine
CID 43769158
N-[(1-tert-butylpyrazol-4-yl)methyl]-1-[3-(methoxymethyl)phenyl]methanamine
CID 60957310
N-[(1-methoxycyclopropyl)methyl]-1-(4-phenyl-1,2,4-triazol-3-yl)methanamine
CID 167902441
1-(5-bromothiophen-2-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]methanamine
CID 54893638
3-[[(1-tert-butylpyrazol-4-yl)methylamino]methyl]-N,N-dimethylpyridin-2-amine
CID 56814861
tert-butyl 2-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]butanoate
CID 154755120
5-bromo-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyridin-3-amine
CID 84595860
N-[(1-tert-butylpyrazol-4-yl)methyl]pyrrol-1-amine
CID 79090306
N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352384
N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine
CID 60957794

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine (CID 86808183) is 1-(1-tert-butylpyrazol-4-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(1-tert-butylpyrazol-4-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(1-tert-butylpyrazol-4-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine is CC(C)(C)n1cc(CNCc2nncn2-c2ccccc2)cn1.
What is the InChIKey of 1-(1-tert-butylpyrazol-4-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is CSHJZEUEJNYCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6/c1-17(2,3)23-12-14(10-20-23)9-18-11-16-21-19-13-22(16)15-7-5-4-6-8-15/h4-8,10,12-13,18H,9,11H2,1-3H3.
What are the key properties of 1-(1-tert-butylpyrazol-4-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine?
1-(1-tert-butylpyrazol-4-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 310.40 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyrazol-4-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 86808183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).