N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide

C13H14N6O2S — CID 135655938

IUPACN-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCc1[nH]c(NC(=O)CSc2nnc(C)c(=O)[nH]2)c(C#N)c1C
InChIInChI=1S/C13H14N6O2S/c1-6-7(2)15-11(9(6)4-14)16-10(20)5-22-13-17-12(21)8(3)18-19-13/h15H,5H2,1-3H3,(H,16,20)(H,17,19,21)
InChIKeyBDZWTAMNPSAWPF-UHFFFAOYSA-N
MW318.36 g/mol
LogP1.02
Rot. Bonds4

About N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide

N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (PubChem CID 135655938) has the molecular formula C13H14N6O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
PubChem CID135655938
Molecular FormulaC13H14N6O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC NameN-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCc1[nH]c(NC(=O)CSc2nnc(C)c(=O)[nH]2)c(C#N)c1C
InChIInChI=1S/C13H14N6O2S/c1-6-7(2)15-11(9(6)4-14)16-10(20)5-22-13-17-12(21)8(3)18-19-13/h15H,5H2,1-3H3,(H,16,20)(H,17,19,21)
InChIKeyBDZWTAMNPSAWPF-UHFFFAOYSA-N
XLogP1.02
TPSA127.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)propanamide
CID 134105431
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-phenylacetamide
CID 135441944
N-tert-butyl-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135456372
N-(4-acetylphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135437935
N-[4-(dimethylamino)phenyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135427780
N-(3-acetamidophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135490028
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide
CID 135760631
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetonitrile
CID 137030713
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 135764148
N-(2-ethoxyphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135466669
dimethyl 2-[[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 135667329
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 135466668

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (CID 135655938) is N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is Cc1[nH]c(NC(=O)CSc2nnc(C)c(=O)[nH]2)c(C#N)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The InChIKey is BDZWTAMNPSAWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2S/c1-6-7(2)15-11(9(6)4-14)16-10(20)5-22-13-17-12(21)8(3)18-19-13/h15H,5H2,1-3H3,(H,16,20)(H,17,19,21).
What are the key properties of N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide has a molecular weight of 318.36 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135655938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).