(1S)-2-(1H-imidazol-5-yl)-1-[5-(2-methylpropyl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]ethanamine

C16H21N7 — CID 131931148

IUPAC(1S)-2-(1H-imidazol-5-yl)-1-[5-(2-methylpropyl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]ethanamine
SMILESCC(C)Cc1nc([C@@H](N)Cc2cnc[nH]2)n(-c2ccncc2)n1
InChIInChI=1S/C16H21N7/c1-11(2)7-15-21-16(14(17)8-12-9-19-10-20-12)23(22-15)13-3-5-18-6-4-13/h3-6,9-11,14H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyBRYOUOZAOYRAJX-AWEZNQCLSA-N
MW311.39 g/mol
LogP1.83
Rot. Bonds6

About (1S)-2-(1H-imidazol-5-yl)-1-[5-(2-methylpropyl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]ethanamine

(1S)-2-(1H-imidazol-5-yl)-1-[5-(2-methylpropyl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]ethanamine (PubChem CID 131931148) has the molecular formula C16H21N7 and a molecular weight of 311.39 g/mol. Its IUPAC name is (1S)-2-(1H-imidazol-5-yl)-1-[5-(2-methylpropyl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name(1S)-2-(1H-imidazol-5-yl)-1-[5-(2-methylpropyl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]ethanamine
PubChem CID131931148
Molecular FormulaC16H21N7
Molecular Weight311.39 g/mol
Exact Mass311.19
IUPAC Name(1S)-2-(1H-imidazol-5-yl)-1-[5-(2-methylpropyl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]ethanamine
SMILESCC(C)Cc1nc([C@@H](N)Cc2cnc[nH]2)n(-c2ccncc2)n1
InChIInChI=1S/C16H21N7/c1-11(2)7-15-21-16(14(17)8-12-9-19-10-20-12)23(22-15)13-3-5-18-6-4-13/h3-6,9-11,14H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyBRYOUOZAOYRAJX-AWEZNQCLSA-N
XLogP1.83
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-2-(1H-imidazol-5-yl)-1-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 104895424
(1S)-2-(1H-imidazol-5-yl)-1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104895409
(2R)-1-(1H-imidazol-5-yl)propan-2-amine chloride
CID 53313193
2-(1H-imidazol-5-yl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 62694253
(1S)-1-[5-[(4-fluorophenoxy)methyl]-2-propyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine;dihydrochloride
CID 154915307
1-(4-fluoro-1-methylbenzimidazol-2-yl)-2-(1H-imidazol-5-yl)ethanamine
CID 54920207
5-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazole-3,4-diamine
CID 104895432
(1S)-2-(1H-imidazol-5-yl)-1-pyrimidin-2-ylethanamine
CID 165485208
3-amino-4-(1H-imidazol-5-yl)butan-2-ol
CID 123261764
(1S)-1-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 29050320
(1S)-1-amino-1-[3-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 134344750
(1R)-2-(1H-imidazol-5-yl)-1-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104982353

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(1H-imidazol-5-yl)-1-[5-(2-methylpropyl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of (1S)-2-(1H-imidazol-5-yl)-1-[5-(2-methylpropyl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]ethanamine (CID 131931148) is (1S)-2-(1H-imidazol-5-yl)-1-[5-(2-methylpropyl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for (1S)-2-(1H-imidazol-5-yl)-1-[5-(2-methylpropyl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for (1S)-2-(1H-imidazol-5-yl)-1-[5-(2-methylpropyl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]ethanamine is CC(C)Cc1nc([C@@H](N)Cc2cnc[nH]2)n(-c2ccncc2)n1.
What is the InChIKey of (1S)-2-(1H-imidazol-5-yl)-1-[5-(2-methylpropyl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is BRYOUOZAOYRAJX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N7/c1-11(2)7-15-21-16(14(17)8-12-9-19-10-20-12)23(22-15)13-3-5-18-6-4-13/h3-6,9-11,14H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (1S)-2-(1H-imidazol-5-yl)-1-[5-(2-methylpropyl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]ethanamine?
(1S)-2-(1H-imidazol-5-yl)-1-[5-(2-methylpropyl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 311.39 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(1H-imidazol-5-yl)-1-[5-(2-methylpropyl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 131931148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).