N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-fluorophenyl)sulfanylpropanamide

C15H17FN4OS — CID 51076049

IUPACN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-fluorophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccc(F)cc1)NCc1nnc2n1CCC2
InChIInChI=1S/C15H17FN4OS/c16-11-3-5-12(6-4-11)22-9-7-15(21)17-10-14-19-18-13-2-1-8-20(13)14/h3-6H,1-2,7-10H2,(H,17,21)
InChIKeyCCDXRTVVVDGRAO-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.16
Rot. Bonds6

About N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-fluorophenyl)sulfanylpropanamide

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-fluorophenyl)sulfanylpropanamide (PubChem CID 51076049) has the molecular formula C15H17FN4OS and a molecular weight of 320.39 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-fluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-fluorophenyl)sulfanylpropanamide
PubChem CID51076049
Molecular FormulaC15H17FN4OS
Molecular Weight320.39 g/mol
Exact Mass320.11
IUPAC NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-fluorophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccc(F)cc1)NCc1nnc2n1CCC2
InChIInChI=1S/C15H17FN4OS/c16-11-3-5-12(6-4-11)22-9-7-15(21)17-10-14-19-18-13-2-1-8-20(13)14/h3-6H,1-2,7-10H2,(H,17,21)
InChIKeyCCDXRTVVVDGRAO-UHFFFAOYSA-N
XLogP2.16
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-fluorophenyl)sulfanylpropanamide?
The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-fluorophenyl)sulfanylpropanamide (CID 51076049) is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-fluorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-fluorophenyl)sulfanylpropanamide?
The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-fluorophenyl)sulfanylpropanamide is O=C(CCSc1ccc(F)cc1)NCc1nnc2n1CCC2.
What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-fluorophenyl)sulfanylpropanamide?
The InChIKey is CCDXRTVVVDGRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4OS/c16-11-3-5-12(6-4-11)22-9-7-15(21)17-10-14-19-18-13-2-1-8-20(13)14/h3-6H,1-2,7-10H2,(H,17,21).
What are the key properties of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-fluorophenyl)sulfanylpropanamide?
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-fluorophenyl)sulfanylpropanamide has a molecular weight of 320.39 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-fluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 51076049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).