N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine bromide

C15H14BrN7S — CID 45266149

IUPACN-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine bromide
SMILESCn1c(-c2ccc(/C=N/Nc3ncn[nH]3)cc2)c[n+]2ccsc12.[Br-]
InChIInChI=1S/C15H14N7S.BrH/c1-21-13(9-22-6-7-23-15(21)22)12-4-2-11(3-5-12)8-17-19-14-16-10-18-20-14;/h2-10H,1H3,(H2,16,18,19,20);1H/q+1;/p-1/b17-8+;
InChIKeyIGBDGFXUWXLKHD-XIDBHWPPSA-M
MW404.30 g/mol
LogP-0.94
Rot. Bonds4

About N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine bromide

N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine bromide (PubChem CID 45266149) has the molecular formula C15H14BrN7S and a molecular weight of 404.30 g/mol. Its IUPAC name is N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine bromide.

Molecular Properties

Compound NameN-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine bromide
PubChem CID45266149
Molecular FormulaC15H14BrN7S
Molecular Weight404.30 g/mol
Exact Mass403.02
IUPAC NameN-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine bromide
SMILESCn1c(-c2ccc(/C=N/Nc3ncn[nH]3)cc2)c[n+]2ccsc12.[Br-]
InChIInChI=1S/C15H14N7S.BrH/c1-21-13(9-22-6-7-23-15(21)22)12-4-2-11(3-5-12)8-17-19-14-16-10-18-20-14;/h2-10H,1H3,(H2,16,18,19,20);1H/q+1;/p-1/b17-8+;
InChIKeyIGBDGFXUWXLKHD-XIDBHWPPSA-M
XLogP-0.94
TPSA74.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine bromide?
The IUPAC name of N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine bromide (CID 45266149) is N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine bromide.
What is the SMILES notation for N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine bromide?
The canonical SMILES for N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine bromide is Cn1c(-c2ccc(/C=N/Nc3ncn[nH]3)cc2)c[n+]2ccsc12.[Br-].
What is the InChIKey of N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine bromide?
The InChIKey is IGBDGFXUWXLKHD-XIDBHWPPSA-M. The full InChI is InChI=1S/C15H14N7S.BrH/c1-21-13(9-22-6-7-23-15(21)22)12-4-2-11(3-5-12)8-17-19-14-16-10-18-20-14;/h2-10H,1H3,(H2,16,18,19,20);1H/q+1;/p-1/b17-8+;.
What are the key properties of N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine bromide?
N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine bromide has a molecular weight of 404.30 g/mol, XLogP of -0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine bromide is sourced from PubChem (CID 45266149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).