N-(3-cyanophenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide

C12H9N5O3S — CID 2340373

IUPACN-(3-cyanophenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
SMILESN#Cc1cccc(NC(=O)CSc2n[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C12H9N5O3S/c13-5-7-2-1-3-8(4-7)14-9(18)6-21-11-10(19)15-12(20)17-16-11/h1-4H,6H2,(H,14,18)(H2,15,17,19,20)
InChIKeyWDQPEOQKRDQGFP-UHFFFAOYSA-N
MW303.30 g/mol
LogP0.06
Rot. Bonds4

About N-(3-cyanophenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide

N-(3-cyanophenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide (PubChem CID 2340373) has the molecular formula C12H9N5O3S and a molecular weight of 303.30 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
PubChem CID2340373
Molecular FormulaC12H9N5O3S
Molecular Weight303.30 g/mol
Exact Mass303.04
IUPAC NameN-(3-cyanophenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
SMILESN#Cc1cccc(NC(=O)CSc2n[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C12H9N5O3S/c13-5-7-2-1-3-8(4-7)14-9(18)6-21-11-10(19)15-12(20)17-16-11/h1-4H,6H2,(H,14,18)(H2,15,17,19,20)
InChIKeyWDQPEOQKRDQGFP-UHFFFAOYSA-N
XLogP0.06
TPSA131.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-cyanophenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide (CID 2340373) is N-(3-cyanophenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide is N#Cc1cccc(NC(=O)CSc2n[nH]c(=O)[nH]c2=O)c1.
What is the InChIKey of N-(3-cyanophenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The InChIKey is WDQPEOQKRDQGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3S/c13-5-7-2-1-3-8(4-7)14-9(18)6-21-11-10(19)15-12(20)17-16-11/h1-4H,6H2,(H,14,18)(H2,15,17,19,20).
What are the key properties of N-(3-cyanophenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
N-(3-cyanophenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide has a molecular weight of 303.30 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 2340373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).