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

C18H14BrN5S2 — CID 46193014

IUPAC3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-n1c(Nc2nc(-c3ccc(Br)cc3)cs2)n[nH]c1=S
InChIInChI=1S/C18H14BrN5S2/c1-11-4-2-3-5-15(11)24-16(22-23-18(24)25)21-17-20-14(10-26-17)12-6-8-13(19)9-7-12/h2-10H,1H3,(H,23,25)(H,20,21,22)
InChIKeyKEDAOPIBANYTQB-UHFFFAOYSA-N
MW444.38 g/mol
LogP5.87
Rot. Bonds4

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

3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 46193014) has the molecular formula C18H14BrN5S2 and a molecular weight of 444.38 g/mol. Its IUPAC name is 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID46193014
Molecular FormulaC18H14BrN5S2
Molecular Weight444.38 g/mol
Exact Mass442.99
IUPAC Name3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-n1c(Nc2nc(-c3ccc(Br)cc3)cs2)n[nH]c1=S
InChIInChI=1S/C18H14BrN5S2/c1-11-4-2-3-5-15(11)24-16(22-23-18(24)25)21-17-20-14(10-26-17)12-6-8-13(19)9-7-12/h2-10H,1H3,(H,23,25)(H,20,21,22)
InChIKeyKEDAOPIBANYTQB-UHFFFAOYSA-N
XLogP5.87
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 46193014) is 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccccc1-n1c(Nc2nc(-c3ccc(Br)cc3)cs2)n[nH]c1=S.
What is the InChIKey of 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KEDAOPIBANYTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5S2/c1-11-4-2-3-5-15(11)24-16(22-23-18(24)25)21-17-20-14(10-26-17)12-6-8-13(19)9-7-12/h2-10H,1H3,(H,23,25)(H,20,21,22).
What are the key properties of 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 444.38 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 46193014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).