methyl 4,5-dichloro-2-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate

C17H15Cl2N7O3 — CID 171409450

About methyl 4,5-dichloro-2-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate

methyl 4,5-dichloro-2-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate (PubChem CID 171409450) has the molecular formula C17H15Cl2N7O3 and a molecular weight of 436.26 g/mol. Its IUPAC name is methyl 4,5-dichloro-2-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate.

Molecular Properties

• Compound Name: methyl 4,5-dichloro-2-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate
• PubChem CID: 171409450
• Molecular Formula: C17H15Cl2N7O3
• Molecular Weight: 436.26 g/mol
• Exact Mass: 435.06
• IUPAC Name: methyl 4,5-dichloro-2-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate
• SMILES: COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)N[C@@H](C)c1ncnn1-c1ncccn1
• InChI: InChI=1S/C17H15Cl2N7O3/c1-9(14-22-8-23-26(14)16-20-4-3-5-21-16)24-17(28)25-13-7-12(19)11(18)6-10(13)15(27)29-2/h3-9H,1-2H3,(H2,24,25,28)/t9-/m0/s1
• InChIKey: MGSZUHSEZAENMR-VIFPVBQESA-N
• XLogP: 3.03
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.26
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dichloro-2-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate?

The IUPAC name of methyl 4,5-dichloro-2-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate (CID 171409450) is methyl 4,5-dichloro-2-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate.

What is the SMILES notation for methyl 4,5-dichloro-2-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate?

The canonical SMILES for methyl 4,5-dichloro-2-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate is COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)N[C@@H](C)c1ncnn1-c1ncccn1.

What is the InChIKey of methyl 4,5-dichloro-2-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate?

The InChIKey is MGSZUHSEZAENMR-VIFPVBQESA-N. The full InChI is InChI=1S/C17H15Cl2N7O3/c1-9(14-22-8-23-26(14)16-20-4-3-5-21-16)24-17(28)25-13-7-12(19)11(18)6-10(13)15(27)29-2/h3-9H,1-2H3,(H2,24,25,28)/t9-/m0/s1.

What are the key properties of methyl 4,5-dichloro-2-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate?

methyl 4,5-dichloro-2-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate has a molecular weight of 436.26 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4,5-dichloro-2-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate is sourced from PubChem (CID 171409450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).