N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide

C18H18ClN5O2S — CID 3718276

IUPACN-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(Cl)cc1)N2
InChIInChI=1S/C18H18ClN5O2S/c1-27(25,26)23-17-21-18-20-15(12-7-9-14(19)10-8-12)11-16(24(18)22-17)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3,(H2,20,21,22,23)
InChIKeySILXYWQSVVPELK-UHFFFAOYSA-N
MW403.90 g/mol
LogP3.45
Rot. Bonds4

About N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide

N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide (PubChem CID 3718276) has the molecular formula C18H18ClN5O2S and a molecular weight of 403.90 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
PubChem CID3718276
Molecular FormulaC18H18ClN5O2S
Molecular Weight403.90 g/mol
Exact Mass403.09
IUPAC NameN-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(Cl)cc1)N2
InChIInChI=1S/C18H18ClN5O2S/c1-27(25,26)23-17-21-18-20-15(12-7-9-14(19)10-8-12)11-16(24(18)22-17)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3,(H2,20,21,22,23)
InChIKeySILXYWQSVVPELK-UHFFFAOYSA-N
XLogP3.45
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.90
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide (CID 3718276) is N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(Cl)cc1)N2.
What is the InChIKey of N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is SILXYWQSVVPELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2S/c1-27(25,26)23-17-21-18-20-15(12-7-9-14(19)10-8-12)11-16(24(18)22-17)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3,(H2,20,21,22,23).
What are the key properties of N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 403.90 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 3718276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).