propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate

C18H21N5O4S — CID 14155175

IUPACpropan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate
SMILESCc1cc(C)n2nc(S(=O)(=O)Nc3c(C)cccc3C(=O)OC(C)C)nc2n1
InChIInChI=1S/C18H21N5O4S/c1-10(2)27-16(24)14-8-6-7-11(3)15(14)22-28(25,26)18-20-17-19-12(4)9-13(5)23(17)21-18/h6-10,22H,1-5H3
InChIKeyPQGSMPZLNMFOBI-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.42
Rot. Bonds5

About propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate

propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate (PubChem CID 14155175) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate
PubChem CID14155175
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Namepropan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate
SMILESCc1cc(C)n2nc(S(=O)(=O)Nc3c(C)cccc3C(=O)OC(C)C)nc2n1
InChIInChI=1S/C18H21N5O4S/c1-10(2)27-16(24)14-8-6-7-11(3)15(14)22-28(25,26)18-20-17-19-12(4)9-13(5)23(17)21-18/h6-10,22H,1-5H3
InChIKeyPQGSMPZLNMFOBI-UHFFFAOYSA-N
XLogP2.42
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate?
The IUPAC name of propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate (CID 14155175) is propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate.
What is the SMILES notation for propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate?
The canonical SMILES for propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate is Cc1cc(C)n2nc(S(=O)(=O)Nc3c(C)cccc3C(=O)OC(C)C)nc2n1.
What is the InChIKey of propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate?
The InChIKey is PQGSMPZLNMFOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-10(2)27-16(24)14-8-6-7-11(3)15(14)22-28(25,26)18-20-17-19-12(4)9-13(5)23(17)21-18/h6-10,22H,1-5H3.
What are the key properties of propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate?
propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate has a molecular weight of 403.46 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate is sourced from PubChem (CID 14155175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).