(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

C22H22N6OS — CID 135752793

IUPAC(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
SMILESCc1cc(-c2ccccc2)nc(SC/C(O)=C(\C#N)c2nnc3n2CCCCC3)n1
InChIInChI=1S/C22H22N6OS/c1-15-12-18(16-8-4-2-5-9-16)25-22(24-15)30-14-19(29)17(13-23)21-27-26-20-10-6-3-7-11-28(20)21/h2,4-5,8-9,12,29H,3,6-7,10-11,14H2,1H3/b19-17-
InChIKeyRNWMNNJQPPEVTG-ZPHPHTNESA-N
MW418.53 g/mol
LogP4.35
Rot. Bonds5

About (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

(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 (PubChem CID 135752793) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135752793
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name(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
SMILESCc1cc(-c2ccccc2)nc(SC/C(O)=C(\C#N)c2nnc3n2CCCCC3)n1
InChIInChI=1S/C22H22N6OS/c1-15-12-18(16-8-4-2-5-9-16)25-22(24-15)30-14-19(29)17(13-23)21-27-26-20-10-6-3-7-11-28(20)21/h2,4-5,8-9,12,29H,3,6-7,10-11,14H2,1H3/b19-17-
InChIKeyRNWMNNJQPPEVTG-ZPHPHTNESA-N
XLogP4.35
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(-c2ccccc2)nc(SC/C(O)=C(\C#N)c2nnc3n2CCCCC3)n1.
What is the InChIKey of (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?
The InChIKey is RNWMNNJQPPEVTG-ZPHPHTNESA-N. The full InChI is InChI=1S/C22H22N6OS/c1-15-12-18(16-8-4-2-5-9-16)25-22(24-15)30-14-19(29)17(13-23)21-27-26-20-10-6-3-7-11-28(20)21/h2,4-5,8-9,12,29H,3,6-7,10-11,14H2,1H3/b19-17-.
What are the key properties of (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?
(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 has a molecular weight of 418.53 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135752793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).