4-(4-chlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine

C18H13ClN6S — CID 86580306

IUPAC4-(4-chlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine
SMILESClc1ccc(-c2csc(N/N=C/c3ccc(-n4cncn4)cc3)n2)cc1
InChIInChI=1S/C18H13ClN6S/c19-15-5-3-14(4-6-15)17-10-26-18(23-17)24-21-9-13-1-7-16(8-2-13)25-12-20-11-22-25/h1-12H,(H,23,24)/b21-9+
InChIKeyQKWNBUIAIKLQPY-ZVBGSRNCSA-N
MW380.86 g/mol
LogP4.49
Rot. Bonds5

About 4-(4-chlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine

4-(4-chlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine (PubChem CID 86580306) has the molecular formula C18H13ClN6S and a molecular weight of 380.86 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine
PubChem CID86580306
Molecular FormulaC18H13ClN6S
Molecular Weight380.86 g/mol
Exact Mass380.06
IUPAC Name4-(4-chlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine
SMILESClc1ccc(-c2csc(N/N=C/c3ccc(-n4cncn4)cc3)n2)cc1
InChIInChI=1S/C18H13ClN6S/c19-15-5-3-14(4-6-15)17-10-26-18(23-17)24-21-9-13-1-7-16(8-2-13)25-12-20-11-22-25/h1-12H,(H,23,24)/b21-9+
InChIKeyQKWNBUIAIKLQPY-ZVBGSRNCSA-N
XLogP4.49
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.86
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-Chloro-phenyl)-thiazol-2-yl]-N'-pyridin-3-ylmethylene-hydrazine
CID 6006065
1H-Pyrazol-5-amine, 3-(4-chlorophenyl)-1-(4-phenyl-2-thiazolyl)-
CID 986333
1H-Pyrazol-5-amine, 3-(4-chlorophenyl)-1-(4-(4-chlorophenyl)-2-thiazolyl)-
CID 3057627
1H-Pyrazol-5-amine, 1-(4-(4-chlorophenyl)-2-thiazolyl)-3-phenyl-
CID 1498382
4-(4-chlorophenyl)-N-[(E)-2-pyridylmethyleneamino]thiazol-2-amine
CID 40563125
4-(4-chlorophenyl)-N-[(Z)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-amine
CID 76321426
4-(4-chlorophenyl)-N-[(E)-(4-imidazol-1-ylphenyl)methyleneamino]thiazol-2-amine
CID 86580278
4-(4-fluorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methyleneamino]thiazol-2-amine
CID 86580305
4-(2,4-dichlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methyleneamino]thiazol-2-amine
CID 86580308
4-(p-tolyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methyleneamino]thiazol-2-amine
CID 86580309
4-(4-nitrophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methyleneamino]thiazol-2-amine
CID 86580337
1-(2-Pyridinyl)ethanone [4-(4-chlorophenyl)-1,3-thiazol-2-YL]hydrazone
CID 90481668

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine (CID 86580306) is 4-(4-chlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine is Clc1ccc(-c2csc(N/N=C/c3ccc(-n4cncn4)cc3)n2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is QKWNBUIAIKLQPY-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H13ClN6S/c19-15-5-3-14(4-6-15)17-10-26-18(23-17)24-21-9-13-1-7-16(8-2-13)25-12-20-11-22-25/h1-12H,(H,23,24)/b21-9+.
What are the key properties of 4-(4-chlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine?
4-(4-chlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 380.86 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 86580306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).