3-[5-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide

C17H21BrN4O2S — CID 31044751

IUPAC3-[5-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCc2ccccc2Br)n1C[C@@H]1CCCO1
InChIInChI=1S/C17H21BrN4O2S/c18-14-6-2-1-4-12(14)11-25-17-21-20-16(8-7-15(19)23)22(17)10-13-5-3-9-24-13/h1-2,4,6,13H,3,5,7-11H2,(H2,19,23)/t13-/m0/s1
InChIKeyZOVAVCSXGDMCLS-ZDUSSCGKSA-N
MW425.35 g/mol
LogP2.93
Rot. Bonds8

About 3-[5-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide

3-[5-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide (PubChem CID 31044751) has the molecular formula C17H21BrN4O2S and a molecular weight of 425.35 g/mol. Its IUPAC name is 3-[5-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide
PubChem CID31044751
Molecular FormulaC17H21BrN4O2S
Molecular Weight425.35 g/mol
Exact Mass424.06
IUPAC Name3-[5-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCc2ccccc2Br)n1C[C@@H]1CCCO1
InChIInChI=1S/C17H21BrN4O2S/c18-14-6-2-1-4-12(14)11-25-17-21-20-16(8-7-15(19)23)22(17)10-13-5-3-9-24-13/h1-2,4,6,13H,3,5,7-11H2,(H2,19,23)/t13-/m0/s1
InChIKeyZOVAVCSXGDMCLS-ZDUSSCGKSA-N
XLogP2.93
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(naphthalen-1-ylmethylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 18166828
3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide
CID 75869253
3-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 55516676
3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 52519276
3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046072
3-[4-(oxolan-2-ylmethyl)-5-[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 55541613
3-[5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046081
3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 19716151
2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43812617
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 43051352
3-[5-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046066
N-benzyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51686548

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide (CID 31044751) is 3-[5-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide is NC(=O)CCc1nnc(SCc2ccccc2Br)n1C[C@@H]1CCCO1.
What is the InChIKey of 3-[5-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide?
The InChIKey is ZOVAVCSXGDMCLS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21BrN4O2S/c18-14-6-2-1-4-12(14)11-25-17-21-20-16(8-7-15(19)23)22(17)10-13-5-3-9-24-13/h1-2,4,6,13H,3,5,7-11H2,(H2,19,23)/t13-/m0/s1.
What are the key properties of 3-[5-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide?
3-[5-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide has a molecular weight of 425.35 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 31044751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).