3-[benzyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide

C19H25N5O4S — CID 55481238

IUPAC3-[benzyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide
SMILESNC(=O)CCN(Cc1ccccc1)C(=O)CSc1n[nH]c(=O)n1CC1CCCO1
InChIInChI=1S/C19H25N5O4S/c20-16(25)8-9-23(11-14-5-2-1-3-6-14)17(26)13-29-19-22-21-18(27)24(19)12-15-7-4-10-28-15/h1-3,5-6,15H,4,7-13H2,(H2,20,25)(H,21,27)
InChIKeyWPFGGYVIKBIOKF-UHFFFAOYSA-N
MW419.51 g/mol
LogP0.75
Rot. Bonds10

About 3-[benzyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide

3-[benzyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide (PubChem CID 55481238) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-[benzyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide.

Molecular Properties

Compound Name3-[benzyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide
PubChem CID55481238
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Name3-[benzyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide
SMILESNC(=O)CCN(Cc1ccccc1)C(=O)CSc1n[nH]c(=O)n1CC1CCCO1
InChIInChI=1S/C19H25N5O4S/c20-16(25)8-9-23(11-14-5-2-1-3-6-14)17(26)13-29-19-22-21-18(27)24(19)12-15-7-4-10-28-15/h1-3,5-6,15H,4,7-13H2,(H2,20,25)(H,21,27)
InChIKeyWPFGGYVIKBIOKF-UHFFFAOYSA-N
XLogP0.75
TPSA123.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[benzyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide with MolForge

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Related Compounds

N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141535
4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one
CID 51141541
N,N-bis(2-cyanoethyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55323089
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 51141341
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141494
N,N-dimethyl-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 78763866
4-[[(2R)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 95252685
4-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 95252684
N-(2,6-dimethylphenyl)-2-[methyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 55401377
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55401380
2-[[5-benzyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 1154475
2-[[2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 8892140

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide?
The IUPAC name of 3-[benzyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide (CID 55481238) is 3-[benzyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide.
What is the SMILES notation for 3-[benzyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide?
The canonical SMILES for 3-[benzyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide is NC(=O)CCN(Cc1ccccc1)C(=O)CSc1n[nH]c(=O)n1CC1CCCO1.
What is the InChIKey of 3-[benzyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide?
The InChIKey is WPFGGYVIKBIOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S/c20-16(25)8-9-23(11-14-5-2-1-3-6-14)17(26)13-29-19-22-21-18(27)24(19)12-15-7-4-10-28-15/h1-3,5-6,15H,4,7-13H2,(H2,20,25)(H,21,27).
What are the key properties of 3-[benzyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide?
3-[benzyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide has a molecular weight of 419.51 g/mol, XLogP of 0.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 55481238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).