N-(3-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide

C21H18ClN5OS — CID 26086359

IUPACN-(3-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESCc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3cccc(Cl)c3)nc2n1
InChIInChI=1S/C21H18ClN5OS/c1-13-10-14(2)27-20(23-13)25-21(26-27)29-12-15-6-3-4-9-18(15)19(28)24-17-8-5-7-16(22)11-17/h3-11H,12H2,1-2H3,(H,24,28)
InChIKeyFXUWCWHNGJERSI-UHFFFAOYSA-N
MW423.93 g/mol
LogP4.94
Rot. Bonds5

About N-(3-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide

N-(3-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide (PubChem CID 26086359) has the molecular formula C21H18ClN5OS and a molecular weight of 423.93 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
PubChem CID26086359
Molecular FormulaC21H18ClN5OS
Molecular Weight423.93 g/mol
Exact Mass423.09
IUPAC NameN-(3-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESCc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3cccc(Cl)c3)nc2n1
InChIInChI=1S/C21H18ClN5OS/c1-13-10-14(2)27-20(23-13)25-21(26-27)29-12-15-6-3-4-9-18(15)19(28)24-17-8-5-7-16(22)11-17/h3-11H,12H2,1-2H3,(H,24,28)
InChIKeyFXUWCWHNGJERSI-UHFFFAOYSA-N
XLogP4.94
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-(3-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide (CID 26086359) is N-(3-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide is Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3cccc(Cl)c3)nc2n1.
What is the InChIKey of N-(3-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?
The InChIKey is FXUWCWHNGJERSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5OS/c1-13-10-14(2)27-20(23-13)25-21(26-27)29-12-15-6-3-4-9-18(15)19(28)24-17-8-5-7-16(22)11-17/h3-11H,12H2,1-2H3,(H,24,28).
What are the key properties of N-(3-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?
N-(3-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide has a molecular weight of 423.93 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 26086359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).