(2S)-2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide

C17H22BrN5O3S — CID 41036268

IUPAC(2S)-2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESC[C@H](Sc1nnc(COc2cccc(Br)c2)n1N)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C17H22BrN5O3S/c1-11(16(24)20-9-14-6-3-7-25-14)27-17-22-21-15(23(17)19)10-26-13-5-2-4-12(18)8-13/h2,4-5,8,11,14H,3,6-7,9-10,19H2,1H3,(H,20,24)/t11-,14-/m0/s1
InChIKeyHNGFMCBVVYIERR-FZMZJTMJSA-N
MW456.37 g/mol
LogP2.11
Rot. Bonds8

About (2S)-2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide

(2S)-2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (PubChem CID 41036268) has the molecular formula C17H22BrN5O3S and a molecular weight of 456.37 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
PubChem CID41036268
Molecular FormulaC17H22BrN5O3S
Molecular Weight456.37 g/mol
Exact Mass455.06
IUPAC Name(2S)-2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESC[C@H](Sc1nnc(COc2cccc(Br)c2)n1N)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C17H22BrN5O3S/c1-11(16(24)20-9-14-6-3-7-25-14)27-17-22-21-15(23(17)19)10-26-13-5-2-4-12(18)8-13/h2,4-5,8,11,14H,3,6-7,9-10,19H2,1H3,(H,20,24)/t11-,14-/m0/s1
InChIKeyHNGFMCBVVYIERR-FZMZJTMJSA-N
XLogP2.11
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide with MolForge

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Related Compounds

(2S)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 51439041
(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 42051872
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 46822354
(2R)-2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 41292027
(2S)-2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 41292018
(2R)-2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 41292022
(2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40810513
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 18129224
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 18201879
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 99951069
N-(oxolan-2-ylmethyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17485614
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40798897

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The IUPAC name of (2S)-2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (CID 41036268) is (2S)-2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide is C[C@H](Sc1nnc(COc2cccc(Br)c2)n1N)C(=O)NC[C@@H]1CCCO1.
What is the InChIKey of (2S)-2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The InChIKey is HNGFMCBVVYIERR-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H22BrN5O3S/c1-11(16(24)20-9-14-6-3-7-25-14)27-17-22-21-15(23(17)19)10-26-13-5-2-4-12(18)8-13/h2,4-5,8,11,14H,3,6-7,9-10,19H2,1H3,(H,20,24)/t11-,14-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
(2S)-2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide has a molecular weight of 456.37 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 41036268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).