[[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate

C20H14ClF3N6O3S — CID 2745898

About [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate

[[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate (PubChem CID 2745898) has the molecular formula C20H14ClF3N6O3S and a molecular weight of 510.89 g/mol. Its IUPAC name is [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate.

Molecular Properties

• Compound Name: [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate
• PubChem CID: 2745898
• Molecular Formula: C20H14ClF3N6O3S
• Molecular Weight: 510.89 g/mol
• Exact Mass: 510.05
• IUPAC Name: [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate
• SMILES: Cc1c(NC(=O)ON=C(N)c2ccc(OC(F)(F)F)cc2)sc2nc(-c3ccc(Cl)cc3)nn12
• InChI: InChI=1S/C20H14ClF3N6O3S/c1-10-17(34-18-26-16(28-30(10)18)12-2-6-13(21)7-3-12)27-19(31)33-29-15(25)11-4-8-14(9-5-11)32-20(22,23)24/h2-9H,1H3,(H2,25,29)(H,27,31)
• InChIKey: NGQABKMDDPRKEE-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 116.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.89
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate?

The IUPAC name of [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate (CID 2745898) is [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate.

What is the SMILES notation for [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate?

The canonical SMILES for [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate is Cc1c(NC(=O)ON=C(N)c2ccc(OC(F)(F)F)cc2)sc2nc(-c3ccc(Cl)cc3)nn12.

What is the InChIKey of [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate?

The InChIKey is NGQABKMDDPRKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N6O3S/c1-10-17(34-18-26-16(28-30(10)18)12-2-6-13(21)7-3-12)27-19(31)33-29-15(25)11-4-8-14(9-5-11)32-20(22,23)24/h2-9H,1H3,(H2,25,29)(H,27,31).

What are the key properties of [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate?

[[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate has a molecular weight of 510.89 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] N-[2-(4-chlorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]carbamate is sourced from PubChem (CID 2745898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).