4-chloro-N-(4-methylphenyl)-5-[(E)-1,2,4-triazol-4-yliminomethyl]-1,3-thiazol-2-amine

C13H11ClN6S — CID 135824301

IUPAC4-chloro-N-(4-methylphenyl)-5-[(E)-1,2,4-triazol-4-yliminomethyl]-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(Cl)c(/C=N/n3cnnc3)s2)cc1
InChIInChI=1S/C13H11ClN6S/c1-9-2-4-10(5-3-9)18-13-19-12(14)11(21-13)6-17-20-7-15-16-8-20/h2-8H,1H3,(H,18,19)/b17-6+
InChIKeyKPEKDRFDPQOOBD-UBKPWBPPSA-N
MW318.79 g/mol
LogP3.32
Rot. Bonds4

About 4-chloro-N-(4-methylphenyl)-5-[(E)-1,2,4-triazol-4-yliminomethyl]-1,3-thiazol-2-amine

4-chloro-N-(4-methylphenyl)-5-[(E)-1,2,4-triazol-4-yliminomethyl]-1,3-thiazol-2-amine (PubChem CID 135824301) has the molecular formula C13H11ClN6S and a molecular weight of 318.79 g/mol. Its IUPAC name is 4-chloro-N-(4-methylphenyl)-5-[(E)-1,2,4-triazol-4-yliminomethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-chloro-N-(4-methylphenyl)-5-[(E)-1,2,4-triazol-4-yliminomethyl]-1,3-thiazol-2-amine
PubChem CID135824301
Molecular FormulaC13H11ClN6S
Molecular Weight318.79 g/mol
Exact Mass318.05
IUPAC Name4-chloro-N-(4-methylphenyl)-5-[(E)-1,2,4-triazol-4-yliminomethyl]-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(Cl)c(/C=N/n3cnnc3)s2)cc1
InChIInChI=1S/C13H11ClN6S/c1-9-2-4-10(5-3-9)18-13-19-12(14)11(21-13)6-17-20-7-15-16-8-20/h2-8H,1H3,(H,18,19)/b17-6+
InChIKeyKPEKDRFDPQOOBD-UBKPWBPPSA-N
XLogP3.32
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(4-methoxyphenyl)-5-[(E)-1,2,4-triazol-4-yliminomethyl]-1,3-thiazol-2-amine
CID 135819420
2-anilino-N-[(E)-[4-chloro-2-(4-methylanilino)-1,3-thiazol-5-yl]methylideneamino]acetamide
CID 135730941
3-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 135591109
1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea
CID 135612521
4-chloro-N-phenyl-5-[(E)-[(2,3,5,6-tetrafluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-amine
CID 135576309
N-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-2-hydroxybenzamide
CID 135730529
1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-(3-ethoxypropyl)thiourea
CID 135817730
4-chloro-5-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine
CID 135795487
5-chloro-N-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine
CID 11337935
4-(3,4-dichlorophenyl)-5-methyl-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 126050050
5-methyl-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 6459689
6-methyl-N-(4-methylphenyl)-1,3-benzothiazol-2-amine
CID 12955114

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-methylphenyl)-5-[(E)-1,2,4-triazol-4-yliminomethyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-chloro-N-(4-methylphenyl)-5-[(E)-1,2,4-triazol-4-yliminomethyl]-1,3-thiazol-2-amine (CID 135824301) is 4-chloro-N-(4-methylphenyl)-5-[(E)-1,2,4-triazol-4-yliminomethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-chloro-N-(4-methylphenyl)-5-[(E)-1,2,4-triazol-4-yliminomethyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-chloro-N-(4-methylphenyl)-5-[(E)-1,2,4-triazol-4-yliminomethyl]-1,3-thiazol-2-amine is Cc1ccc(Nc2nc(Cl)c(/C=N/n3cnnc3)s2)cc1.
What is the InChIKey of 4-chloro-N-(4-methylphenyl)-5-[(E)-1,2,4-triazol-4-yliminomethyl]-1,3-thiazol-2-amine?
The InChIKey is KPEKDRFDPQOOBD-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H11ClN6S/c1-9-2-4-10(5-3-9)18-13-19-12(14)11(21-13)6-17-20-7-15-16-8-20/h2-8H,1H3,(H,18,19)/b17-6+.
What are the key properties of 4-chloro-N-(4-methylphenyl)-5-[(E)-1,2,4-triazol-4-yliminomethyl]-1,3-thiazol-2-amine?
4-chloro-N-(4-methylphenyl)-5-[(E)-1,2,4-triazol-4-yliminomethyl]-1,3-thiazol-2-amine has a molecular weight of 318.79 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-methylphenyl)-5-[(E)-1,2,4-triazol-4-yliminomethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 135824301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).