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

C20H20N4OS — CID 51928975

IUPAC(2R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide
SMILESO=C(NCc1nnc2n1CCC2)[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C20H20N4OS/c25-20(21-14-18-23-22-17-12-7-13-24(17)18)19(15-8-3-1-4-9-15)26-16-10-5-2-6-11-16/h1-6,8-11,19H,7,12-14H2,(H,21,25)/t19-/m1/s1
InChIKeyVABNUANWZVDUOD-LJQANCHMSA-N
MW364.47 g/mol
LogP3.37
Rot. Bonds6

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

(2R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide (PubChem CID 51928975) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is (2R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide.

Molecular Properties

Compound Name(2R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide
PubChem CID51928975
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name(2R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide
SMILESO=C(NCc1nnc2n1CCC2)[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C20H20N4OS/c25-20(21-14-18-23-22-17-12-7-13-24(17)18)19(15-8-3-1-4-9-15)26-16-10-5-2-6-11-16/h1-6,8-11,19H,7,12-14H2,(H,21,25)/t19-/m1/s1
InChIKeyVABNUANWZVDUOD-LJQANCHMSA-N
XLogP3.37
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methoxy-2-phenylacetamide
CID 71941313
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CID 46534112
(2S)-N-benzyl-2-phenyl-2-phenylsulfanylacetamide
CID 1371457
2-phenyl-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 43000126
2-phenyl-2-phenylsulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 4230015
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(2,2,2-trifluoro-1-phenylethoxy)acetamide
CID 91773883
(2R)-N-(ethylcarbamoyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877557
1-[(2R)-2-methoxy-2-phenylethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 94055420
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)aniline
CID 60722553
3-amino-2-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide;dihydrochloride
CID 119872048
benzyl N-[(2R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 51929791
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carboxamide
CID 172659116

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide?
The IUPAC name of (2R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide (CID 51928975) is (2R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide.
What is the SMILES notation for (2R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide?
The canonical SMILES for (2R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide is O=C(NCc1nnc2n1CCC2)[C@H](Sc1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide?
The InChIKey is VABNUANWZVDUOD-LJQANCHMSA-N. The full InChI is InChI=1S/C20H20N4OS/c25-20(21-14-18-23-22-17-12-7-13-24(17)18)19(15-8-3-1-4-9-15)26-16-10-5-2-6-11-16/h1-6,8-11,19H,7,12-14H2,(H,21,25)/t19-/m1/s1.
What are the key properties of (2R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide?
(2R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide has a molecular weight of 364.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide is sourced from PubChem (CID 51928975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).