N-[(4-chlorophenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H16Cl2N4OS — CID 2375420

IUPACN-[(4-chlorophenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H16Cl2N4OS/c1-24-17(13-4-8-15(20)9-5-13)22-23-18(24)26-11-16(25)21-10-12-2-6-14(19)7-3-12/h2-9H,10-11H2,1H3,(H,21,25)
InChIKeyUWQRHPBJXPEVML-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.20
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(4-chlorophenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2375420) has the molecular formula C18H16Cl2N4OS and a molecular weight of 407.33 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2375420
Molecular FormulaC18H16Cl2N4OS
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H16Cl2N4OS/c1-24-17(13-4-8-15(20)9-5-13)22-23-18(24)26-11-16(25)21-10-12-2-6-14(19)7-3-12/h2-9H,10-11H2,1H3,(H,21,25)
InChIKeyUWQRHPBJXPEVML-UHFFFAOYSA-N
XLogP4.20
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2375420) is N-[(4-chlorophenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UWQRHPBJXPEVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4OS/c1-24-17(13-4-8-15(20)9-5-13)22-23-18(24)26-11-16(25)21-10-12-2-6-14(19)7-3-12/h2-9H,10-11H2,1H3,(H,21,25).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 407.33 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2375420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).