(5S,7S)-2-cyclopropylsulfanyl-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C15H17N3S — CID 163722559

IUPAC(5S,7S)-2-cyclopropylsulfanyl-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC[C@H]1C[C@@H](c2ccccc2)n2nc(SC3CC3)nc21
InChIInChI=1S/C15H17N3S/c1-10-9-13(11-5-3-2-4-6-11)18-14(10)16-15(17-18)19-12-7-8-12/h2-6,10,12-13H,7-9H2,1H3/t10-,13-/m0/s1
InChIKeyKSUQWFKUJRHNML-GWCFXTLKSA-N
MW271.39 g/mol
LogP3.63
Rot. Bonds3

About (5S,7S)-2-cyclopropylsulfanyl-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5S,7S)-2-cyclopropylsulfanyl-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 163722559) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is (5S,7S)-2-cyclopropylsulfanyl-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-2-cyclopropylsulfanyl-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID163722559
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name(5S,7S)-2-cyclopropylsulfanyl-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC[C@H]1C[C@@H](c2ccccc2)n2nc(SC3CC3)nc21
InChIInChI=1S/C15H17N3S/c1-10-9-13(11-5-3-2-4-6-11)18-14(10)16-15(17-18)19-12-7-8-12/h2-6,10,12-13H,7-9H2,1H3/t10-,13-/m0/s1
InChIKeyKSUQWFKUJRHNML-GWCFXTLKSA-N
XLogP3.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138586198
(5S,7S)-2-(4-fluoroimidazol-1-yl)-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 163774332
2-(cyclopropylmethylsulfanyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 142577362
ethyl (1S)-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclopropane-1-carboxylate
CID 138605456
(5S,7S)-7-fluoro-5-phenyl-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605517
(5S,7S)-2-[(R)-cyclopropyl(fluoro)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7S)-2-[(S)-cyclopropyl(fluoro)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 159751772
(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135778743
(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine
CID 138543248
(5S,7S)-7-fluoro-2-[(1S)-1-fluoropropyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543223
[3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfonyl]cyclobutyl]methanol;methyl 3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclobutane-1-carboxylate
CID 162004648
methyl 4-bromo-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]butanoate
CID 138586107
(5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 134571253

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-2-cyclopropylsulfanyl-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-2-cyclopropylsulfanyl-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 163722559) is (5S,7S)-2-cyclopropylsulfanyl-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-2-cyclopropylsulfanyl-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-2-cyclopropylsulfanyl-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is C[C@H]1C[C@@H](c2ccccc2)n2nc(SC3CC3)nc21.
What is the InChIKey of (5S,7S)-2-cyclopropylsulfanyl-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is KSUQWFKUJRHNML-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H17N3S/c1-10-9-13(11-5-3-2-4-6-11)18-14(10)16-15(17-18)19-12-7-8-12/h2-6,10,12-13H,7-9H2,1H3/t10-,13-/m0/s1.
What are the key properties of (5S,7S)-2-cyclopropylsulfanyl-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-2-cyclopropylsulfanyl-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 271.39 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-2-cyclopropylsulfanyl-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 163722559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).