[(Z)-3-cyano-2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enyl] pyrrolidine-1-carbodithioate

C16H21N5OS2 — CID 135769354

IUPAC[(Z)-3-cyano-2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enyl] pyrrolidine-1-carbodithioate
SMILESN#C/C(=C(/O)CSC(=S)N1CCCC1)c1nnc2n1CCCCC2
InChIInChI=1S/C16H21N5OS2/c17-10-12(13(22)11-24-16(23)20-7-4-5-8-20)15-19-18-14-6-2-1-3-9-21(14)15/h22H,1-9,11H2/b13-12-
InChIKeyGMJXZSMIIOWBEW-SEYXRHQNSA-N
MW363.51 g/mol
LogP2.91
Rot. Bonds3

About [(Z)-3-cyano-2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enyl] pyrrolidine-1-carbodithioate

[(Z)-3-cyano-2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enyl] pyrrolidine-1-carbodithioate (PubChem CID 135769354) has the molecular formula C16H21N5OS2 and a molecular weight of 363.51 g/mol. Its IUPAC name is [(Z)-3-cyano-2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(Z)-3-cyano-2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enyl] pyrrolidine-1-carbodithioate
PubChem CID135769354
Molecular FormulaC16H21N5OS2
Molecular Weight363.51 g/mol
Exact Mass363.12
IUPAC Name[(Z)-3-cyano-2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enyl] pyrrolidine-1-carbodithioate
SMILESN#C/C(=C(/O)CSC(=S)N1CCCC1)c1nnc2n1CCCCC2
InChIInChI=1S/C16H21N5OS2/c17-10-12(13(22)11-24-16(23)20-7-4-5-8-20)15-19-18-14-6-2-1-3-9-21(14)15/h22H,1-9,11H2/b13-12-
InChIKeyGMJXZSMIIOWBEW-SEYXRHQNSA-N
XLogP2.91
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pent-2-enenitrile
CID 3426444
(Z)-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile
CID 135597170
3-(2-chlorophenyl)-3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 4829404
(Z)-3-hydroxy-4-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile
CID 135752793
(E)-3-[2-(azepan-1-yl)-2-oxoethoxy]-4,4,4-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile
CID 6301161
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] pyrrolidine-1-carbodithioate
CID 135671623
(Z)-3-hydroxy-3-(4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 135498869
(Z)-3-hydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile
CID 135779745
2-[[(Z)-3-cyano-2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 135552931
N-(2-chlorophenyl)-2-[[(Z)-3-cyano-2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enyl]-methylamino]acetamide
CID 135718324
(Z)-3-hydroxy-3-(2-oxochromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 135760729
(E)-3-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 6213822

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-cyano-2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(Z)-3-cyano-2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enyl] pyrrolidine-1-carbodithioate (CID 135769354) is [(Z)-3-cyano-2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(Z)-3-cyano-2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(Z)-3-cyano-2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enyl] pyrrolidine-1-carbodithioate is N#C/C(=C(/O)CSC(=S)N1CCCC1)c1nnc2n1CCCCC2.
What is the InChIKey of [(Z)-3-cyano-2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enyl] pyrrolidine-1-carbodithioate?
The InChIKey is GMJXZSMIIOWBEW-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H21N5OS2/c17-10-12(13(22)11-24-16(23)20-7-4-5-8-20)15-19-18-14-6-2-1-3-9-21(14)15/h22H,1-9,11H2/b13-12-.
What are the key properties of [(Z)-3-cyano-2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enyl] pyrrolidine-1-carbodithioate?
[(Z)-3-cyano-2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enyl] pyrrolidine-1-carbodithioate has a molecular weight of 363.51 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-cyano-2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 135769354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).