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

C16H13Cl2N5OS — CID 2662786

IUPACN-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1c(Cl)cnc(NC(=O)CSc2nncn2-c2ccccc2)c1Cl
InChIInChI=1S/C16H13Cl2N5OS/c1-10-12(17)7-19-15(14(10)18)21-13(24)8-25-16-22-20-9-23(16)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,19,21,24)
InChIKeyHGJJGJJYIUCBRN-UHFFFAOYSA-N
MW394.29 g/mol
LogP4.01
Rot. Bonds5

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

N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2662786) has the molecular formula C16H13Cl2N5OS and a molecular weight of 394.29 g/mol. Its IUPAC name is N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2662786
Molecular FormulaC16H13Cl2N5OS
Molecular Weight394.29 g/mol
Exact Mass393.02
IUPAC NameN-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1c(Cl)cnc(NC(=O)CSc2nncn2-c2ccccc2)c1Cl
InChIInChI=1S/C16H13Cl2N5OS/c1-10-12(17)7-19-15(14(10)18)21-13(24)8-25-16-22-20-9-23(16)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,19,21,24)
InChIKeyHGJJGJJYIUCBRN-UHFFFAOYSA-N
XLogP4.01
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2662786) is N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1c(Cl)cnc(NC(=O)CSc2nncn2-c2ccccc2)c1Cl.
What is the InChIKey of N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HGJJGJJYIUCBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5OS/c1-10-12(17)7-19-15(14(10)18)21-13(24)8-25-16-22-20-9-23(16)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,19,21,24).
What are the key properties of N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 394.29 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2662786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).