N-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide

C19H18ClN5O2S — CID 2921012

IUPACN-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide
SMILESCC1=CC(c2ccc(Cl)cc2)n2nc(NS(=O)(=O)c3ccc(C)cc3)nc2N1
InChIInChI=1S/C19H18ClN5O2S/c1-12-3-9-16(10-4-12)28(26,27)24-18-22-19-21-13(2)11-17(25(19)23-18)14-5-7-15(20)8-6-14/h3-11,17H,1-2H3,(H2,21,22,23,24)
InChIKeyNVSLSCZRXVATGJ-UHFFFAOYSA-N
MW415.91 g/mol
LogP3.96
Rot. Bonds4

About N-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide

N-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide (PubChem CID 2921012) has the molecular formula C19H18ClN5O2S and a molecular weight of 415.91 g/mol. Its IUPAC name is N-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide
PubChem CID2921012
Molecular FormulaC19H18ClN5O2S
Molecular Weight415.91 g/mol
Exact Mass415.09
IUPAC NameN-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide
SMILESCC1=CC(c2ccc(Cl)cc2)n2nc(NS(=O)(=O)c3ccc(C)cc3)nc2N1
InChIInChI=1S/C19H18ClN5O2S/c1-12-3-9-16(10-4-12)28(26,27)24-18-22-19-21-13(2)11-17(25(19)23-18)14-5-7-15(20)8-6-14/h3-11,17H,1-2H3,(H2,21,22,23,24)
InChIKeyNVSLSCZRXVATGJ-UHFFFAOYSA-N
XLogP3.96
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide (CID 2921012) is N-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide is CC1=CC(c2ccc(Cl)cc2)n2nc(NS(=O)(=O)c3ccc(C)cc3)nc2N1.
What is the InChIKey of N-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is NVSLSCZRXVATGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2S/c1-12-3-9-16(10-4-12)28(26,27)24-18-22-19-21-13(2)11-17(25(19)23-18)14-5-7-15(20)8-6-14/h3-11,17H,1-2H3,(H2,21,22,23,24).
What are the key properties of N-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide?
N-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 415.91 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 2921012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).