3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide

C13H22N4O2S — CID 75869253

IUPAC3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESCCCSc1nnc(CCC(N)=O)n1CC1CCCO1
InChIInChI=1S/C13H22N4O2S/c1-2-8-20-13-16-15-12(6-5-11(14)18)17(13)9-10-4-3-7-19-10/h10H,2-9H2,1H3,(H2,14,18)
InChIKeyFQZYDBKHCGINJU-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.38
Rot. Bonds8

About 3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide

3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 75869253) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide
PubChem CID75869253
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESCCCSc1nnc(CCC(N)=O)n1CC1CCCO1
InChIInChI=1S/C13H22N4O2S/c1-2-8-20-13-16-15-12(6-5-11(14)18)17(13)9-10-4-3-7-19-10/h10H,2-9H2,1H3,(H2,14,18)
InChIKeyFQZYDBKHCGINJU-UHFFFAOYSA-N
XLogP1.38
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43812617
3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046072
3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 52519276
3-[5-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide
CID 31044751
3-[5-(naphthalen-1-ylmethylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 18166828
N-cyclopropyl-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51686747
3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046071
N-tert-butyl-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51687177
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
2-[[5-methyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864501

Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide (CID 75869253) is 3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide is CCCSc1nnc(CCC(N)=O)n1CC1CCCO1.
What is the InChIKey of 3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is FQZYDBKHCGINJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-2-8-20-13-16-15-12(6-5-11(14)18)17(13)9-10-4-3-7-19-10/h10H,2-9H2,1H3,(H2,14,18).
What are the key properties of 3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide?
3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 298.41 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 75869253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).