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

C18H15N5OS2 — CID 46193273

IUPAC4-(2-methoxyphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-n1c(Nc2nc(-c3ccccc3)cs2)n[nH]c1=S
InChIInChI=1S/C18H15N5OS2/c1-24-15-10-6-5-9-14(15)23-16(21-22-18(23)25)20-17-19-13(11-26-17)12-7-3-2-4-8-12/h2-11H,1H3,(H,22,25)(H,19,20,21)
InChIKeyHUODMFSLGRMSHE-UHFFFAOYSA-N
MW381.49 g/mol
LogP4.81
Rot. Bonds5

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

4-(2-methoxyphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 46193273) has the molecular formula C18H15N5OS2 and a molecular weight of 381.49 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID46193273
Molecular FormulaC18H15N5OS2
Molecular Weight381.49 g/mol
Exact Mass381.07
IUPAC Name4-(2-methoxyphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-n1c(Nc2nc(-c3ccccc3)cs2)n[nH]c1=S
InChIInChI=1S/C18H15N5OS2/c1-24-15-10-6-5-9-14(15)23-16(21-22-18(23)25)20-17-19-13(11-26-17)12-7-3-2-4-8-12/h2-11H,1H3,(H,22,25)(H,19,20,21)
InChIKeyHUODMFSLGRMSHE-UHFFFAOYSA-N
XLogP4.81
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methoxyphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-1,2,4-triazole-5-thione (CID 46193273) is 4-(2-methoxyphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methoxyphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methoxyphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-1,2,4-triazole-5-thione is COc1ccccc1-n1c(Nc2nc(-c3ccccc3)cs2)n[nH]c1=S.
What is the InChIKey of 4-(2-methoxyphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is HUODMFSLGRMSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS2/c1-24-15-10-6-5-9-14(15)23-16(21-22-18(23)25)20-17-19-13(11-26-17)12-7-3-2-4-8-12/h2-11H,1H3,(H,22,25)(H,19,20,21).
What are the key properties of 4-(2-methoxyphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-1,2,4-triazole-5-thione?
4-(2-methoxyphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 381.49 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 46193273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).