(2E)-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;hydrobromide

C27H24BrF3N6OS — CID 56603489

IUPAC(2E)-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;hydrobromide
SMILESBr.C=CCN1C(c2cccc(C(F)(F)F)c2)=CS/C1=C(\C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C27H23F3N6OS.BrH/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;1H/b25-22+;
InChIKeyDYSHCJXJYDSVCR-OSMRDGEFSA-N
MW617.50 g/mol
LogP6.13
Rot. Bonds6

About (2E)-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;hydrobromide

(2E)-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;hydrobromide (PubChem CID 56603489) has the molecular formula C27H24BrF3N6OS and a molecular weight of 617.50 g/mol. Its IUPAC name is (2E)-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;hydrobromide.

Molecular Properties

Compound Name(2E)-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;hydrobromide
PubChem CID56603489
Molecular FormulaC27H24BrF3N6OS
Molecular Weight617.50 g/mol
Exact Mass616.09
IUPAC Name(2E)-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;hydrobromide
SMILESBr.C=CCN1C(c2cccc(C(F)(F)F)c2)=CS/C1=C(\C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C27H23F3N6OS.BrH/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;1H/b25-22+;
InChIKeyDYSHCJXJYDSVCR-OSMRDGEFSA-N
XLogP6.13
TPSA70.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.50
LogP ≤ 56.13
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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Frequently Asked Questions

What is the IUPAC name of (2E)-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;hydrobromide?
The IUPAC name of (2E)-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;hydrobromide (CID 56603489) is (2E)-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;hydrobromide.
What is the SMILES notation for (2E)-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;hydrobromide?
The canonical SMILES for (2E)-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;hydrobromide is Br.C=CCN1C(c2cccc(C(F)(F)F)c2)=CS/C1=C(\C#N)c1nnc(N2CCOCC2)n1-c1ccccc1.
What is the InChIKey of (2E)-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;hydrobromide?
The InChIKey is DYSHCJXJYDSVCR-OSMRDGEFSA-N. The full InChI is InChI=1S/C27H23F3N6OS.BrH/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;1H/b25-22+;.
What are the key properties of (2E)-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;hydrobromide?
(2E)-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;hydrobromide has a molecular weight of 617.50 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-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;hydrobromide is sourced from PubChem (CID 56603489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).