3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C18H14ClN5OS2 — CID 46193012

IUPAC3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(Nc3nc(-c4ccc(Cl)cc4)cs3)n[nH]c2=S)cc1
InChIInChI=1S/C18H14ClN5OS2/c1-25-14-8-6-13(7-9-14)24-16(22-23-18(24)26)21-17-20-15(10-27-17)11-2-4-12(19)5-3-11/h2-10H,1H3,(H,23,26)(H,20,21,22)
InChIKeyGYOZXBMOWLOMQD-UHFFFAOYSA-N
MW415.93 g/mol
LogP5.46
Rot. Bonds5

About 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 46193012) has the molecular formula C18H14ClN5OS2 and a molecular weight of 415.93 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID46193012
Molecular FormulaC18H14ClN5OS2
Molecular Weight415.93 g/mol
Exact Mass415.03
IUPAC Name3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(Nc3nc(-c4ccc(Cl)cc4)cs3)n[nH]c2=S)cc1
InChIInChI=1S/C18H14ClN5OS2/c1-25-14-8-6-13(7-9-14)24-16(22-23-18(24)26)21-17-20-15(10-27-17)11-2-4-12(19)5-3-11/h2-10H,1H3,(H,23,26)(H,20,21,22)
InChIKeyGYOZXBMOWLOMQD-UHFFFAOYSA-N
XLogP5.46
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.93
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-((4-(4-Chlorophenyl)-2-thiazolyl)amino)phenol
CID 753704
4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-amine
CID 698943
N-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-amine
CID 1548457
4-(4-chlorophenyl)-N-(4-methoxyphenyl)thiazol-2-amine
CID 768022
N-(4-phenoxyphenyl)-4-phenyl-1,3-thiazol-2-amine
CID 873121
4-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-amine
CID 4149421
4-{2-[4-(4-Chloro-phenoxy)-phenylamino]-thiazol-4-yl}-5-methylsulfanyl-thiophene-2-carboxamidine
CID 18537293
4-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 58911052
4-(4-chlorophenyl)-N-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine
CID 722563
N-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 873133
4-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 972713
2-((5-(4-chlorophenyl)thiazolo[2,3-c][1,2,4]triazol-3-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 1281418

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 46193012) is 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(Nc3nc(-c4ccc(Cl)cc4)cs3)n[nH]c2=S)cc1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GYOZXBMOWLOMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5OS2/c1-25-14-8-6-13(7-9-14)24-16(22-23-18(24)26)21-17-20-15(10-27-17)11-2-4-12(19)5-3-11/h2-10H,1H3,(H,23,26)(H,20,21,22).
What are the key properties of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 415.93 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 46193012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).