N-(3-chlorophenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide

C18H18ClN5OS — CID 4277021

IUPACN-(3-chlorophenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
SMILESC=CCc1c(C)nc2nc(SCC(=O)Nc3cccc(Cl)c3)nn2c1C
InChIInChI=1S/C18H18ClN5OS/c1-4-6-15-11(2)20-17-22-18(23-24(17)12(15)3)26-10-16(25)21-14-8-5-7-13(19)9-14/h4-5,7-9H,1,6,10H2,2-3H3,(H,21,25)
InChIKeyYRMKNNCZZGVGAI-UHFFFAOYSA-N
MW387.90 g/mol
LogP3.85
Rot. Bonds6

About N-(3-chlorophenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide

N-(3-chlorophenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 4277021) has the molecular formula C18H18ClN5OS and a molecular weight of 387.90 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID4277021
Molecular FormulaC18H18ClN5OS
Molecular Weight387.90 g/mol
Exact Mass387.09
IUPAC NameN-(3-chlorophenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
SMILESC=CCc1c(C)nc2nc(SCC(=O)Nc3cccc(Cl)c3)nn2c1C
InChIInChI=1S/C18H18ClN5OS/c1-4-6-15-11(2)20-17-22-18(23-24(17)12(15)3)26-10-16(25)21-14-8-5-7-13(19)9-14/h4-5,7-9H,1,6,10H2,2-3H3,(H,21,25)
InChIKeyYRMKNNCZZGVGAI-UHFFFAOYSA-N
XLogP3.85
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.90
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide (CID 4277021) is N-(3-chlorophenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide is C=CCc1c(C)nc2nc(SCC(=O)Nc3cccc(Cl)c3)nn2c1C.
What is the InChIKey of N-(3-chlorophenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is YRMKNNCZZGVGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5OS/c1-4-6-15-11(2)20-17-22-18(23-24(17)12(15)3)26-10-16(25)21-14-8-5-7-13(19)9-14/h4-5,7-9H,1,6,10H2,2-3H3,(H,21,25).
What are the key properties of N-(3-chlorophenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
N-(3-chlorophenyl)-2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 387.90 g/mol, XLogP of 3.85, 6 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-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4277021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).