(1S)-1-[2-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine

C18H19N7S — CID 72852668

IUPAC(1S)-1-[2-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine
SMILESCc1nc(-c2nc([C@@H](N)Cc3cnc[nH]3)n(Cc3ccccc3)n2)cs1
InChIInChI=1S/C18H19N7S/c1-12-22-16(10-26-12)17-23-18(15(19)7-14-8-20-11-21-14)25(24-17)9-13-5-3-2-4-6-13/h2-6,8,10-11,15H,7,9,19H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyFXZJZAYCMKZUAQ-HNNXBMFYSA-N
MW365.47 g/mol
LogP2.72
Rot. Bonds6

About (1S)-1-[2-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine

(1S)-1-[2-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine (PubChem CID 72852668) has the molecular formula C18H19N7S and a molecular weight of 365.47 g/mol. Its IUPAC name is (1S)-1-[2-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine
PubChem CID72852668
Molecular FormulaC18H19N7S
Molecular Weight365.47 g/mol
Exact Mass365.14
IUPAC Name(1S)-1-[2-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine
SMILESCc1nc(-c2nc([C@@H](N)Cc3cnc[nH]3)n(Cc3ccccc3)n2)cs1
InChIInChI=1S/C18H19N7S/c1-12-22-16(10-26-12)17-23-18(15(19)7-14-8-20-11-21-14)25(24-17)9-13-5-3-2-4-6-13/h2-6,8,10-11,15H,7,9,19H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyFXZJZAYCMKZUAQ-HNNXBMFYSA-N
XLogP2.72
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[2-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine with MolForge

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Related Compounds

(1S)-2-(1H-imidazol-5-yl)-1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104895409
(1S)-1-[5-[(4-fluorophenoxy)methyl]-2-propyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine;dihydrochloride
CID 154915307
2-(1H-imidazol-5-yl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 62694253
ethane;2-(1H-imidazol-5-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 142606147
(1S)-1-[2-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-amine
CID 131937735
1-(4-fluoro-1-methylbenzimidazol-2-yl)-2-(1H-imidazol-5-yl)ethanamine
CID 54920207
(1S)-1-(3,4-dimethoxyphenyl)-2-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]ethanamine
CID 97453985
(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-(2-methylpropyl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]ethanamine
CID 131931148
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid
CID 18657563
1-(1H-imidazol-5-yl)pentan-2-amine
CID 84752942
5-(2,3-diphenylpropyl)-1H-imidazole
CID 10491736

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine?
The IUPAC name of (1S)-1-[2-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine (CID 72852668) is (1S)-1-[2-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine.
What is the SMILES notation for (1S)-1-[2-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine?
The canonical SMILES for (1S)-1-[2-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine is Cc1nc(-c2nc([C@@H](N)Cc3cnc[nH]3)n(Cc3ccccc3)n2)cs1.
What is the InChIKey of (1S)-1-[2-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine?
The InChIKey is FXZJZAYCMKZUAQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19N7S/c1-12-22-16(10-26-12)17-23-18(15(19)7-14-8-20-11-21-14)25(24-17)9-13-5-3-2-4-6-13/h2-6,8,10-11,15H,7,9,19H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (1S)-1-[2-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine?
(1S)-1-[2-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine has a molecular weight of 365.47 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine is sourced from PubChem (CID 72852668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).