(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

C26H25BrN6OS — CID 15945016

IUPAC(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
SMILESBr.C=CCN1C(c2ccccc2)=CS/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C26H24N6OS.BrH/c1-2-13-31-23(20-9-5-3-6-10-20)19-34-25(31)22(18-27)24-28-29-26(30-14-16-33-17-15-30)32(24)21-11-7-4-8-12-21;/h2-12,19H,1,13-17H2;1H/b25-22-;
InChIKeyRSUNEWRLWZWDFF-SIZUISDESA-N
MW549.50 g/mol
LogP5.11
Rot. Bonds6

About (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

(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 (PubChem CID 15945016) has the molecular formula C26H25BrN6OS and a molecular weight of 549.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15945016
Molecular FormulaC26H25BrN6OS
Molecular Weight549.50 g/mol
Exact Mass548.10
IUPAC Name(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
SMILESBr.C=CCN1C(c2ccccc2)=CS/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C26H24N6OS.BrH/c1-2-13-31-23(20-9-5-3-6-10-20)19-34-25(31)22(18-27)24-28-29-26(30-14-16-33-17-15-30)32(24)21-11-7-4-8-12-21;/h2-12,19H,1,13-17H2;1H/b25-22-;
InChIKeyRSUNEWRLWZWDFF-SIZUISDESA-N
XLogP5.11
TPSA70.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.50
LogP ≤ 55.11
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Br.C=CCN1C(c2ccccc2)=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-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)acetonitrile;hydrobromide?
The InChIKey is RSUNEWRLWZWDFF-SIZUISDESA-N. The full InChI is InChI=1S/C26H24N6OS.BrH/c1-2-13-31-23(20-9-5-3-6-10-20)19-34-25(31)22(18-27)24-28-29-26(30-14-16-33-17-15-30)32(24)21-11-7-4-8-12-21;/h2-12,19H,1,13-17H2;1H/b25-22-;.
What are the key properties of (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?
(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 has a molecular weight of 549.50 g/mol, XLogP of 5.11, 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-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)acetonitrile;hydrobromide is sourced from PubChem (CID 15945016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).