2-[[4-(4-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C16H15N5OS — CID 666077

IUPAC2-[[4-(4-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(N)=O)nnc2-c2ccccn2)cc1
InChIInChI=1S/C16H15N5OS/c1-11-5-7-12(8-6-11)21-15(13-4-2-3-9-18-13)19-20-16(21)23-10-14(17)22/h2-9H,10H2,1H3,(H2,17,22)
InChIKeyOWSXIYMQTISKLX-UHFFFAOYSA-N
MW325.40 g/mol
LogP2.22
Rot. Bonds5

About 2-[[4-(4-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-(4-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 666077) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID666077
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC Name2-[[4-(4-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(N)=O)nnc2-c2ccccn2)cc1
InChIInChI=1S/C16H15N5OS/c1-11-5-7-12(8-6-11)21-15(13-4-2-3-9-18-13)19-20-16(21)23-10-14(17)22/h2-9H,10H2,1H3,(H2,17,22)
InChIKeyOWSXIYMQTISKLX-UHFFFAOYSA-N
XLogP2.22
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(4-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 666077) is 2-[[4-(4-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(4-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(N)=O)nnc2-c2ccccn2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OWSXIYMQTISKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS/c1-11-5-7-12(8-6-11)21-15(13-4-2-3-9-18-13)19-20-16(21)23-10-14(17)22/h2-9H,10H2,1H3,(H2,17,22).
What are the key properties of 2-[[4-(4-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(4-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 325.40 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 666077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).