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

C19H16N6S — CID 86580309

IUPAC4-(4-methylphenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine
SMILESCc1ccc(-c2csc(N/N=C/c3ccc(-n4cncn4)cc3)n2)cc1
InChIInChI=1S/C19H16N6S/c1-14-2-6-16(7-3-14)18-11-26-19(23-18)24-21-10-15-4-8-17(9-5-15)25-13-20-12-22-25/h2-13H,1H3,(H,23,24)/b21-10+
InChIKeyLBDWFWWPEIBPIB-UFFVCSGVSA-N
MW360.45 g/mol
LogP4.15
Rot. Bonds5

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

4-(4-methylphenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine (PubChem CID 86580309) has the molecular formula C19H16N6S and a molecular weight of 360.45 g/mol. Its IUPAC name is 4-(4-methylphenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-methylphenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine
PubChem CID86580309
Molecular FormulaC19H16N6S
Molecular Weight360.45 g/mol
Exact Mass360.12
IUPAC Name4-(4-methylphenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine
SMILESCc1ccc(-c2csc(N/N=C/c3ccc(-n4cncn4)cc3)n2)cc1
InChIInChI=1S/C19H16N6S/c1-14-2-6-16(7-3-14)18-11-26-19(23-18)24-21-10-15-4-8-17(9-5-15)25-13-20-12-22-25/h2-13H,1H3,(H,23,24)/b21-10+
InChIKeyLBDWFWWPEIBPIB-UFFVCSGVSA-N
XLogP4.15
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.15
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

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4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
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4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 2117094
N-(4-methylphenyl)-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 2125861
N-(4-methylphenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 2126026
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-methylphenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine (CID 86580309) is 4-(4-methylphenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-methylphenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-methylphenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine is Cc1ccc(-c2csc(N/N=C/c3ccc(-n4cncn4)cc3)n2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is LBDWFWWPEIBPIB-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H16N6S/c1-14-2-6-16(7-3-14)18-11-26-19(23-18)24-21-10-15-4-8-17(9-5-15)25-13-20-12-22-25/h2-13H,1H3,(H,23,24)/b21-10+.
What are the key properties of 4-(4-methylphenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine?
4-(4-methylphenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 360.45 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 86580309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).