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

C16H15N5OS — CID 751895

IUPAC2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2N)cc1
InChIInChI=1S/C16H15N5OS/c1-11-4-6-12(7-5-11)14(22)10-23-16-20-19-15(21(16)17)13-3-2-8-18-9-13/h2-9H,10,17H2,1H3
InChIKeyVEHNLGRFTVFWCY-UHFFFAOYSA-N
MW325.40 g/mol
LogP2.34
Rot. Bonds5

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

2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone (PubChem CID 751895) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
PubChem CID751895
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC Name2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2N)cc1
InChIInChI=1S/C16H15N5OS/c1-11-4-6-12(7-5-11)14(22)10-23-16-20-19-15(21(16)17)13-3-2-8-18-9-13/h2-9H,10,17H2,1H3
InChIKeyVEHNLGRFTVFWCY-UHFFFAOYSA-N
XLogP2.34
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone (CID 751895) is 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2N)cc1.
What is the InChIKey of 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
The InChIKey is VEHNLGRFTVFWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS/c1-11-4-6-12(7-5-11)14(22)10-23-16-20-19-15(21(16)17)13-3-2-8-18-9-13/h2-9H,10,17H2,1H3.
What are the key properties of 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone has a molecular weight of 325.40 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 751895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).