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

C19H26N4O2S — CID 52519276

IUPAC3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESCC[C@H](Sc1nnc(CCC(N)=O)n1C[C@@H]1CCCO1)c1ccccc1
InChIInChI=1S/C19H26N4O2S/c1-2-16(14-7-4-3-5-8-14)26-19-22-21-18(11-10-17(20)24)23(19)13-15-9-6-12-25-15/h3-5,7-8,15-16H,2,6,9-13H2,1H3,(H2,20,24)/t15-,16-/m0/s1
InChIKeyNDKIXCSMMBZSSM-HOTGVXAUSA-N
MW374.51 g/mol
LogP3.12
Rot. Bonds9

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

3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 52519276) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
PubChem CID52519276
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESCC[C@H](Sc1nnc(CCC(N)=O)n1C[C@@H]1CCCO1)c1ccccc1
InChIInChI=1S/C19H26N4O2S/c1-2-16(14-7-4-3-5-8-14)26-19-22-21-18(11-10-17(20)24)23(19)13-15-9-6-12-25-15/h3-5,7-8,15-16H,2,6,9-13H2,1H3,(H2,20,24)/t15-,16-/m0/s1
InChIKeyNDKIXCSMMBZSSM-HOTGVXAUSA-N
XLogP3.12
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide
CID 75869253
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
3-[5-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 135881223
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-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046072
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-(4-methoxyphenyl)propanamide
CID 18274701
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 55541524
N-benzyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51686548
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 18286462
3-[5-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046066

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (CID 52519276) is 3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is CC[C@H](Sc1nnc(CCC(N)=O)n1C[C@@H]1CCCO1)c1ccccc1.
What is the InChIKey of 3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is NDKIXCSMMBZSSM-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-2-16(14-7-4-3-5-8-14)26-19-22-21-18(11-10-17(20)24)23(19)13-15-9-6-12-25-15/h3-5,7-8,15-16H,2,6,9-13H2,1H3,(H2,20,24)/t15-,16-/m0/s1.
What are the key properties of 3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 374.51 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 52519276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).