(Z)-4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile

C26H22FN5O3S2 — CID 135466287

About (Z)-4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile

(Z)-4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile (PubChem CID 135466287) has the molecular formula C26H22FN5O3S2 and a molecular weight of 535.63 g/mol. Its IUPAC name is (Z)-4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
• PubChem CID: 135466287
• Molecular Formula: C26H22FN5O3S2
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.11
• IUPAC Name: (Z)-4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
• SMILES: COc1ccc(-c2csc(/C(C#N)=C(\O)CSc3nnc(-c4ccccc4F)n3C3CC3)n2)cc1OC
• InChI: InChI=1S/C26H22FN5O3S2/c1-34-22-10-7-15(11-23(22)35-2)20-13-36-25(29-20)18(12-28)21(33)14-37-26-31-30-24(32(26)16-8-9-16)17-5-3-4-6-19(17)27/h3-7,10-11,13,16,33H,8-9,14H2,1-2H3/b21-18-
• InChIKey: UBRQGIJTFDXSSK-UZYVYHOESA-N
• XLogP: 6.14
• TPSA: 106.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile?

The IUPAC name of (Z)-4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile (CID 135466287) is (Z)-4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile.

What is the SMILES notation for (Z)-4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile?

The canonical SMILES for (Z)-4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile is COc1ccc(-c2csc(/C(C#N)=C(\O)CSc3nnc(-c4ccccc4F)n3C3CC3)n2)cc1OC.

What is the InChIKey of (Z)-4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile?

The InChIKey is UBRQGIJTFDXSSK-UZYVYHOESA-N. The full InChI is InChI=1S/C26H22FN5O3S2/c1-34-22-10-7-15(11-23(22)35-2)20-13-36-25(29-20)18(12-28)21(33)14-37-26-31-30-24(32(26)16-8-9-16)17-5-3-4-6-19(17)27/h3-7,10-11,13,16,33H,8-9,14H2,1-2H3/b21-18-.

What are the key properties of (Z)-4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile?

(Z)-4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile has a molecular weight of 535.63 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 135466287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).