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

C18H24N6 — CID 94193136

IUPAC(1S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESC[C@H](NCc1cnn(C(C)(C)C)c1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H24N6/c1-14(20-9-15-10-21-24(11-15)18(2,3)4)16-5-7-17(8-6-16)23-13-19-12-22-23/h5-8,10-14,20H,9H2,1-4H3/t14-/m0/s1
InChIKeyDMOBTBUAEYXRBY-AWEZNQCLSA-N
MW324.43 g/mol
LogP3.07
Rot. Bonds5

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

(1S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine (PubChem CID 94193136) has the molecular formula C18H24N6 and a molecular weight of 324.43 g/mol. Its IUPAC name is (1S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
PubChem CID94193136
Molecular FormulaC18H24N6
Molecular Weight324.43 g/mol
Exact Mass324.21
IUPAC Name(1S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESC[C@H](NCc1cnn(C(C)(C)C)c1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H24N6/c1-14(20-9-15-10-21-24(11-15)18(2,3)4)16-5-7-17(8-6-16)23-13-19-12-22-23/h5-8,10-14,20H,9H2,1-4H3/t14-/m0/s1
InChIKeyDMOBTBUAEYXRBY-AWEZNQCLSA-N
XLogP3.07
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 60946182
(1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 81367241
(1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(3,4-difluorophenyl)ethanamine
CID 93291145
N-[(2-methoxyphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 60590081
N,N,1,3-tetramethyl-4-[[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]pyrazol-5-amine
CID 95142460
(1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-pyridin-2-ylethanamine
CID 81402195
(1S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-pyridin-2-ylethanamine
CID 78978020
1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole
CID 59380837
N-[(1-tert-butylpyrazol-4-yl)methyl]but-3-en-2-amine
CID 115691049
(1R)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 94813974
N-[(2,5-dimethoxyphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 60590010
N-[(1-tert-butylpyrazol-4-yl)methyl]pentan-2-amine
CID 43757996

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The IUPAC name of (1S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine (CID 94193136) is (1S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for (1S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The canonical SMILES for (1S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine is C[C@H](NCc1cnn(C(C)(C)C)c1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of (1S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The InChIKey is DMOBTBUAEYXRBY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N6/c1-14(20-9-15-10-21-24(11-15)18(2,3)4)16-5-7-17(8-6-16)23-13-19-12-22-23/h5-8,10-14,20H,9H2,1-4H3/t14-/m0/s1.
What are the key properties of (1S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
(1S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine has a molecular weight of 324.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 94193136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).