N-[4-(4-chloroimidazol-1-yl)-3-methylphenyl]-9-(4,6-difluoro-3-methylideneocta-4,6-dien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

C26H29ClF2N6 — CID 90717629

IUPACN-[4-(4-chloroimidazol-1-yl)-3-methylphenyl]-9-(4,6-difluoro-3-methylideneocta-4,6-dien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESC=C(C(F)=CC(F)=CC)C(C)C1CCCCn2nc(Nc3ccc(-n4cnc(Cl)c4)c(C)c3)nc21
InChIInChI=1S/C26H29ClF2N6/c1-5-19(28)13-22(29)18(4)17(3)21-8-6-7-11-35-25(21)32-26(33-35)31-20-9-10-23(16(2)12-20)34-14-24(27)30-15-34/h5,9-10,12-15,17,21H,4,6-8,11H2,1-3H3,(H,31,33)
InChIKeyUBSKNOXEFBIBJC-UHFFFAOYSA-N
MW499.01 g/mol
LogP7.36
Rot. Bonds7

About N-[4-(4-chloroimidazol-1-yl)-3-methylphenyl]-9-(4,6-difluoro-3-methylideneocta-4,6-dien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

N-[4-(4-chloroimidazol-1-yl)-3-methylphenyl]-9-(4,6-difluoro-3-methylideneocta-4,6-dien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 90717629) has the molecular formula C26H29ClF2N6 and a molecular weight of 499.01 g/mol. Its IUPAC name is N-[4-(4-chloroimidazol-1-yl)-3-methylphenyl]-9-(4,6-difluoro-3-methylideneocta-4,6-dien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound NameN-[4-(4-chloroimidazol-1-yl)-3-methylphenyl]-9-(4,6-difluoro-3-methylideneocta-4,6-dien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID90717629
Molecular FormulaC26H29ClF2N6
Molecular Weight499.01 g/mol
Exact Mass498.21
IUPAC NameN-[4-(4-chloroimidazol-1-yl)-3-methylphenyl]-9-(4,6-difluoro-3-methylideneocta-4,6-dien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESC=C(C(F)=CC(F)=CC)C(C)C1CCCCn2nc(Nc3ccc(-n4cnc(Cl)c4)c(C)c3)nc21
InChIInChI=1S/C26H29ClF2N6/c1-5-19(28)13-22(29)18(4)17(3)21-8-6-7-11-35-25(21)32-26(33-35)31-20-9-10-23(16(2)12-20)34-14-24(27)30-15-34/h5,9-10,12-15,17,21H,4,6-8,11H2,1-3H3,(H,31,33)
InChIKeyUBSKNOXEFBIBJC-UHFFFAOYSA-N
XLogP7.36
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-(4-chloroimidazol-1-yl)-3-methylphenyl]-9-(4,6-difluoro-3-methylideneocta-4,6-dien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methylphenyl]-9-(4,6-difluoro-3-methylideneocta-4,6-dien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methylphenyl]-9-(4,6-difluoro-3-methylideneocta-4,6-dien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 90717629) is N-[4-(4-chloroimidazol-1-yl)-3-methylphenyl]-9-(4,6-difluoro-3-methylideneocta-4,6-dien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.
What is the SMILES notation for N-[4-(4-chloroimidazol-1-yl)-3-methylphenyl]-9-(4,6-difluoro-3-methylideneocta-4,6-dien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The canonical SMILES for N-[4-(4-chloroimidazol-1-yl)-3-methylphenyl]-9-(4,6-difluoro-3-methylideneocta-4,6-dien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is C=C(C(F)=CC(F)=CC)C(C)C1CCCCn2nc(Nc3ccc(-n4cnc(Cl)c4)c(C)c3)nc21.
What is the InChIKey of N-[4-(4-chloroimidazol-1-yl)-3-methylphenyl]-9-(4,6-difluoro-3-methylideneocta-4,6-dien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is UBSKNOXEFBIBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF2N6/c1-5-19(28)13-22(29)18(4)17(3)21-8-6-7-11-35-25(21)32-26(33-35)31-20-9-10-23(16(2)12-20)34-14-24(27)30-15-34/h5,9-10,12-15,17,21H,4,6-8,11H2,1-3H3,(H,31,33).
What are the key properties of N-[4-(4-chloroimidazol-1-yl)-3-methylphenyl]-9-(4,6-difluoro-3-methylideneocta-4,6-dien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
N-[4-(4-chloroimidazol-1-yl)-3-methylphenyl]-9-(4,6-difluoro-3-methylideneocta-4,6-dien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 499.01 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroimidazol-1-yl)-3-methylphenyl]-9-(4,6-difluoro-3-methylideneocta-4,6-dien-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 90717629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).