3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide

C18H16F3N7OS — CID 156701045

About 3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide

3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 156701045) has the molecular formula C18H16F3N7OS and a molecular weight of 435.44 g/mol. Its IUPAC name is 3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 156701045
• Molecular Formula: C18H16F3N7OS
• Molecular Weight: 435.44 g/mol
• Exact Mass: 435.11
• IUPAC Name: 3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
• SMILES: CC(c1ncnn1-c1ncccn1)N(C)C(=O)c1cc(NC=S)cc(C(F)(F)F)c1
• InChI: InChI=1S/C18H16F3N7OS/c1-11(15-24-9-26-28(15)17-22-4-3-5-23-17)27(2)16(29)12-6-13(18(19,20)21)8-14(7-12)25-10-30/h3-11H,1-2H3,(H,25,30)
• InChIKey: DTQKLXFAOFDTBW-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.44
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide (CID 156701045) is 3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide is CC(c1ncnn1-c1ncccn1)N(C)C(=O)c1cc(NC=S)cc(C(F)(F)F)c1.

What is the InChIKey of 3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?

The InChIKey is DTQKLXFAOFDTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7OS/c1-11(15-24-9-26-28(15)17-22-4-3-5-23-17)27(2)16(29)12-6-13(18(19,20)21)8-14(7-12)25-10-30/h3-11H,1-2H3,(H,25,30).

What are the key properties of 3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?

3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 435.44 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 156701045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).