(2Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[3-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]acetonitrile

C27H23F3N6OS — CID 2322818

IUPAC(2Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[3-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]acetonitrile
SMILESC=CCN1C(c2cccc(C(F)(F)F)c2)=CS/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C27H23F3N6OS/c1-2-11-35-23(19-7-6-8-20(16-19)27(28,29)30)18-38-25(35)22(17-31)24-32-33-26(34-12-14-37-15-13-34)36(24)21-9-4-3-5-10-21/h2-10,16,18H,1,11-15H2/b25-22-
InChIKeyCLTXHTDXULYSJJ-LVWGJNHUSA-N
MW536.58 g/mol
LogP5.55
Rot. Bonds6

About (2Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[3-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]acetonitrile

(2Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[3-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]acetonitrile (PubChem CID 2322818) has the molecular formula C27H23F3N6OS and a molecular weight of 536.58 g/mol. Its IUPAC name is (2Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[3-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[3-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]acetonitrile
PubChem CID2322818
Molecular FormulaC27H23F3N6OS
Molecular Weight536.58 g/mol
Exact Mass536.16
IUPAC Name(2Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[3-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]acetonitrile
SMILESC=CCN1C(c2cccc(C(F)(F)F)c2)=CS/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C27H23F3N6OS/c1-2-11-35-23(19-7-6-8-20(16-19)27(28,29)30)18-38-25(35)22(17-31)24-32-33-26(34-12-14-37-15-13-34)36(24)21-9-4-3-5-10-21/h2-10,16,18H,1,11-15H2/b25-22-
InChIKeyCLTXHTDXULYSJJ-LVWGJNHUSA-N
XLogP5.55
TPSA70.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-({[5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-6-(morpholin-4-yl)-1,3,5-triazin-2-amine
CID 3242182
2-(4,5-Dimethyl-1,3-dithiol-2-ylidene)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
CID 2330711
CID 12006223
CID 12006223
CID 15944949
CID 15944949
(2Z)-2-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide
CID 15944953
(2Z)-2-[4-(4-fluorophenyl)-3-methyl-2-thiazolylidene]-2-[5-(4-morpholinyl)-4-phenyl-1,2,4-triazol-3-yl]acetonitrile;hydrobromide
CID 2320521
(2Z)-2-[3-methyl-4-oxo-6-phenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
CID 6250439
(2E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[4-oxo-6-phenyl-3-prop-2-enyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile
CID 15945015
(2Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)acetonitrile;hydrobromide
CID 15945016
(2E)-2-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide
CID 44602158
CID 56603489
CID 56603489
4-({[5-benzyl-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)morpholine
CID 1319630

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[3-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[3-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]acetonitrile (CID 2322818) is (2Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[3-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[3-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[3-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]acetonitrile is C=CCN1C(c2cccc(C(F)(F)F)c2)=CS/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1.
What is the InChIKey of (2Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[3-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]acetonitrile?
The InChIKey is CLTXHTDXULYSJJ-LVWGJNHUSA-N. The full InChI is InChI=1S/C27H23F3N6OS/c1-2-11-35-23(19-7-6-8-20(16-19)27(28,29)30)18-38-25(35)22(17-31)24-32-33-26(34-12-14-37-15-13-34)36(24)21-9-4-3-5-10-21/h2-10,16,18H,1,11-15H2/b25-22-.
What are the key properties of (2Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[3-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]acetonitrile?
(2Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[3-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]acetonitrile has a molecular weight of 536.58 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[3-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]acetonitrile is sourced from PubChem (CID 2322818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).