[3-chloro-5-[[methyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]carbamoyl]phenyl] trifluoromethanesulfonate

C17H15ClF3N7O4S — CID 169241875

IUPAC[3-chloro-5-[[methyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]carbamoyl]phenyl] trifluoromethanesulfonate
SMILESCC(c1ncnn1-c1ncccn1)N(C)NC(=O)c1cc(Cl)cc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H15ClF3N7O4S/c1-10(14-24-9-25-28(14)16-22-4-3-5-23-16)27(2)26-15(29)11-6-12(18)8-13(7-11)32-33(30,31)17(19,20)21/h3-10H,1-2H3,(H,26,29)
InChIKeyMQTDWONKFMQULI-UHFFFAOYSA-N
MW505.87 g/mol
LogP2.28
Rot. Bonds7

About [3-chloro-5-[[methyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]carbamoyl]phenyl] trifluoromethanesulfonate

[3-chloro-5-[[methyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]carbamoyl]phenyl] trifluoromethanesulfonate (PubChem CID 169241875) has the molecular formula C17H15ClF3N7O4S and a molecular weight of 505.87 g/mol. Its IUPAC name is [3-chloro-5-[[methyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]carbamoyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-chloro-5-[[methyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]carbamoyl]phenyl] trifluoromethanesulfonate
PubChem CID169241875
Molecular FormulaC17H15ClF3N7O4S
Molecular Weight505.87 g/mol
Exact Mass505.05
IUPAC Name[3-chloro-5-[[methyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]carbamoyl]phenyl] trifluoromethanesulfonate
SMILESCC(c1ncnn1-c1ncccn1)N(C)NC(=O)c1cc(Cl)cc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H15ClF3N7O4S/c1-10(14-24-9-25-28(14)16-22-4-3-5-23-16)27(2)26-15(29)11-6-12(18)8-13(7-11)32-33(30,31)17(19,20)21/h3-10H,1-2H3,(H,26,29)
InChIKeyMQTDWONKFMQULI-UHFFFAOYSA-N
XLogP2.28
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.87
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-[[methyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]carbamoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-chloro-5-[[methyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]carbamoyl]phenyl] trifluoromethanesulfonate (CID 169241875) is [3-chloro-5-[[methyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]carbamoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-chloro-5-[[methyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]carbamoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-chloro-5-[[methyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]carbamoyl]phenyl] trifluoromethanesulfonate is CC(c1ncnn1-c1ncccn1)N(C)NC(=O)c1cc(Cl)cc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [3-chloro-5-[[methyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]carbamoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is MQTDWONKFMQULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N7O4S/c1-10(14-24-9-25-28(14)16-22-4-3-5-23-16)27(2)26-15(29)11-6-12(18)8-13(7-11)32-33(30,31)17(19,20)21/h3-10H,1-2H3,(H,26,29).
What are the key properties of [3-chloro-5-[[methyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]carbamoyl]phenyl] trifluoromethanesulfonate?
[3-chloro-5-[[methyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]carbamoyl]phenyl] trifluoromethanesulfonate has a molecular weight of 505.87 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-[[methyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]carbamoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 169241875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).