3-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

C18H21N5O3S2 — CID 7876797

IUPAC3-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESC=CCn1c(SCCC#N)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H21N5O3S2/c1-2-8-23-17(20-21-18(23)27-13-4-7-19)15-5-3-6-16(14-15)28(24,25)22-9-11-26-12-10-22/h2-3,5-6,14H,1,4,8-13H2
InChIKeyKFQOSBRWHJXFEU-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.16
Rot. Bonds8

About 3-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

3-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 7876797) has the molecular formula C18H21N5O3S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID7876797
Molecular FormulaC18H21N5O3S2
Molecular Weight419.53 g/mol
Exact Mass419.11
IUPAC Name3-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESC=CCn1c(SCCC#N)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H21N5O3S2/c1-2-8-23-17(20-21-18(23)27-13-4-7-19)15-5-3-6-16(14-15)28(24,25)22-9-11-26-12-10-22/h2-3,5-6,14H,1,4,8-13H2
InChIKeyKFQOSBRWHJXFEU-UHFFFAOYSA-N
XLogP2.16
TPSA101.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4843181
3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 42985887
4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 84601903
4-[3-[4-(2-methylpropyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 71954483
2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2078832
2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 4830324
2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 2479638
4-[3-[4-[(2R)-butan-2-yl]-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 2369244
methyl 2-[[4-[(4-fluorophenyl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 4853571
4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 9100870
4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]sulfonylmorpholine
CID 4094415
4-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 78762826

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of 3-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 7876797) is 3-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 3-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for 3-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is C=CCn1c(SCCC#N)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 3-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is KFQOSBRWHJXFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S2/c1-2-8-23-17(20-21-18(23)27-13-4-7-19)15-5-3-6-16(14-15)28(24,25)22-9-11-26-12-10-22/h2-3,5-6,14H,1,4,8-13H2.
What are the key properties of 3-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
3-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 419.53 g/mol, XLogP of 2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 7876797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).