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

C16H15N5OS — CID 856100

IUPACN-(3-methylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2n[nH]c(-c3cccnc3)n2)c1
InChIInChI=1S/C16H15N5OS/c1-11-4-2-6-13(8-11)18-14(22)10-23-16-19-15(20-21-16)12-5-3-7-17-9-12/h2-9H,10H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyLYXBKBAYUQZIMH-UHFFFAOYSA-N
MW325.40 g/mol
LogP2.91
Rot. Bonds5

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

N-(3-methylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 856100) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID856100
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC NameN-(3-methylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2n[nH]c(-c3cccnc3)n2)c1
InChIInChI=1S/C16H15N5OS/c1-11-4-2-6-13(8-11)18-14(22)10-23-16-19-15(20-21-16)12-5-3-7-17-9-12/h2-9H,10H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyLYXBKBAYUQZIMH-UHFFFAOYSA-N
XLogP2.91
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-methylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 856100) is N-(3-methylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1cccc(NC(=O)CSc2n[nH]c(-c3cccnc3)n2)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is LYXBKBAYUQZIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS/c1-11-4-2-6-13(8-11)18-14(22)10-23-16-19-15(20-21-16)12-5-3-7-17-9-12/h2-9H,10H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of N-(3-methylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-methylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 325.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 856100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).