N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-N-(3-methylsulfanylphenyl)oxamide

C16H19N5O2S — CID 97257586

IUPACN'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-N-(3-methylsulfanylphenyl)oxamide
SMILESCSc1cccc(NC(=O)C(=O)N[C@@H](C)c2nnc3n2CCC3)c1
InChIInChI=1S/C16H19N5O2S/c1-10(14-20-19-13-7-4-8-21(13)14)17-15(22)16(23)18-11-5-3-6-12(9-11)24-2/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,17,22)(H,18,23)/t10-/m0/s1
InChIKeyAPECCRVPVGSARE-JTQLQIEISA-N
MW345.43 g/mol
LogP1.76
Rot. Bonds4

About N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-N-(3-methylsulfanylphenyl)oxamide

N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-N-(3-methylsulfanylphenyl)oxamide (PubChem CID 97257586) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-N-(3-methylsulfanylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-N-(3-methylsulfanylphenyl)oxamide
PubChem CID97257586
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC NameN'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-N-(3-methylsulfanylphenyl)oxamide
SMILESCSc1cccc(NC(=O)C(=O)N[C@@H](C)c2nnc3n2CCC3)c1
InChIInChI=1S/C16H19N5O2S/c1-10(14-20-19-13-7-4-8-21(13)14)17-15(22)16(23)18-11-5-3-6-12(9-11)24-2/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,17,22)(H,18,23)/t10-/m0/s1
InChIKeyAPECCRVPVGSARE-JTQLQIEISA-N
XLogP1.76
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-fluoro-3-methylbenzamide
CID 80711198
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(3-methylsulfanylphenyl)-2-oxoacetamide
CID 108505619
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 60715577
N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]oxamide
CID 97317517
6-chloro-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-2-carboxamide
CID 62233467
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(methylamino)acetamide
CID 43698146
2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide
CID 43698134
N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-2-carboxamide
CID 95155743
3-(methylsulfanylmethyl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 94069839
N-cyclohexyl-N'-(3-methylsulfanylphenyl)oxamide
CID 18588616
4-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 43698122
N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(methoxymethyl)benzamide
CID 94024418

Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-N-(3-methylsulfanylphenyl)oxamide?
The IUPAC name of N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-N-(3-methylsulfanylphenyl)oxamide (CID 97257586) is N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-N-(3-methylsulfanylphenyl)oxamide.
What is the SMILES notation for N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-N-(3-methylsulfanylphenyl)oxamide?
The canonical SMILES for N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-N-(3-methylsulfanylphenyl)oxamide is CSc1cccc(NC(=O)C(=O)N[C@@H](C)c2nnc3n2CCC3)c1.
What is the InChIKey of N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-N-(3-methylsulfanylphenyl)oxamide?
The InChIKey is APECCRVPVGSARE-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-10(14-20-19-13-7-4-8-21(13)14)17-15(22)16(23)18-11-5-3-6-12(9-11)24-2/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,17,22)(H,18,23)/t10-/m0/s1.
What are the key properties of N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-N-(3-methylsulfanylphenyl)oxamide?
N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-N-(3-methylsulfanylphenyl)oxamide has a molecular weight of 345.43 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-N-(3-methylsulfanylphenyl)oxamide is sourced from PubChem (CID 97257586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).