4-[2-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide

C26H26BrF2N5OS — CID 44788636

IUPAC4-[2-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide
SMILESBr.C=CCn1c(-c2ccccc2OC(F)F)cs/c1=N\c1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C26H25F2N5OS.BrH/c1-2-15-32-21(20-8-5-6-9-22(20)34-25(27)28)17-35-26(32)29-19-13-11-18(12-14-19)24-31-30-23-10-4-3-7-16-33(23)24;/h2,5-6,8-9,11-14,17,25H,1,3-4,7,10,15-16H2;1H/b29-26-;
InChIKeyKQUPEIFUTUZWAO-DJUUNRNFSA-N
MW574.50 g/mol
LogP6.80
Rot. Bonds7

About 4-[2-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide

4-[2-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide (PubChem CID 44788636) has the molecular formula C26H26BrF2N5OS and a molecular weight of 574.50 g/mol. Its IUPAC name is 4-[2-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name4-[2-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide
PubChem CID44788636
Molecular FormulaC26H26BrF2N5OS
Molecular Weight574.50 g/mol
Exact Mass573.10
IUPAC Name4-[2-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide
SMILESBr.C=CCn1c(-c2ccccc2OC(F)F)cs/c1=N\c1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C26H25F2N5OS.BrH/c1-2-15-32-21(20-8-5-6-9-22(20)34-25(27)28)17-35-26(32)29-19-13-11-18(12-14-19)24-31-30-23-10-4-3-7-16-33(23)24;/h2,5-6,8-9,11-14,17,25H,1,3-4,7,10,15-16H2;1H/b29-26-;
InChIKeyKQUPEIFUTUZWAO-DJUUNRNFSA-N
XLogP6.80
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.50
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 4-[2-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide (CID 44788636) is 4-[2-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 4-[2-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 4-[2-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide is Br.C=CCn1c(-c2ccccc2OC(F)F)cs/c1=N\c1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of 4-[2-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is KQUPEIFUTUZWAO-DJUUNRNFSA-N. The full InChI is InChI=1S/C26H25F2N5OS.BrH/c1-2-15-32-21(20-8-5-6-9-22(20)34-25(27)28)17-35-26(32)29-19-13-11-18(12-14-19)24-31-30-23-10-4-3-7-16-33(23)24;/h2,5-6,8-9,11-14,17,25H,1,3-4,7,10,15-16H2;1H/b29-26-;.
What are the key properties of 4-[2-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide?
4-[2-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 574.50 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 44788636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).