2-methylsulfanyl-N-[4-(5-methyl-2H-triazol-4-yl)phenyl]-4,6-dioxo-1H-pyrimidine-5-carboxamide

C15H14N6O3S — CID 162369472

IUPAC2-methylsulfanyl-N-[4-(5-methyl-2H-triazol-4-yl)phenyl]-4,6-dioxo-1H-pyrimidine-5-carboxamide
SMILESCSC1=NC(=O)C(C(=O)Nc2ccc(-c3n[nH]nc3C)cc2)C(=O)N1
InChIInChI=1S/C15H14N6O3S/c1-7-11(20-21-19-7)8-3-5-9(6-4-8)16-12(22)10-13(23)17-15(25-2)18-14(10)24/h3-6,10H,1-2H3,(H,16,22)(H,19,20,21)(H,17,18,23,24)
InChIKeyZHYQNNPFZMICFN-UHFFFAOYSA-N
MW358.38 g/mol
LogP0.71
Rot. Bonds3

About 2-methylsulfanyl-N-[4-(5-methyl-2H-triazol-4-yl)phenyl]-4,6-dioxo-1H-pyrimidine-5-carboxamide

2-methylsulfanyl-N-[4-(5-methyl-2H-triazol-4-yl)phenyl]-4,6-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 162369472) has the molecular formula C15H14N6O3S and a molecular weight of 358.38 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[4-(5-methyl-2H-triazol-4-yl)phenyl]-4,6-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[4-(5-methyl-2H-triazol-4-yl)phenyl]-4,6-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID162369472
Molecular FormulaC15H14N6O3S
Molecular Weight358.38 g/mol
Exact Mass358.08
IUPAC Name2-methylsulfanyl-N-[4-(5-methyl-2H-triazol-4-yl)phenyl]-4,6-dioxo-1H-pyrimidine-5-carboxamide
SMILESCSC1=NC(=O)C(C(=O)Nc2ccc(-c3n[nH]nc3C)cc2)C(=O)N1
InChIInChI=1S/C15H14N6O3S/c1-7-11(20-21-19-7)8-3-5-9(6-4-8)16-12(22)10-13(23)17-15(25-2)18-14(10)24/h3-6,10H,1-2H3,(H,16,22)(H,19,20,21)(H,17,18,23,24)
InChIKeyZHYQNNPFZMICFN-UHFFFAOYSA-N
XLogP0.71
TPSA129.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[4-(5-methyl-2H-triazol-4-yl)phenyl]-4,6-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-methylsulfanyl-N-[4-(5-methyl-2H-triazol-4-yl)phenyl]-4,6-dioxo-1H-pyrimidine-5-carboxamide (CID 162369472) is 2-methylsulfanyl-N-[4-(5-methyl-2H-triazol-4-yl)phenyl]-4,6-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-N-[4-(5-methyl-2H-triazol-4-yl)phenyl]-4,6-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-methylsulfanyl-N-[4-(5-methyl-2H-triazol-4-yl)phenyl]-4,6-dioxo-1H-pyrimidine-5-carboxamide is CSC1=NC(=O)C(C(=O)Nc2ccc(-c3n[nH]nc3C)cc2)C(=O)N1.
What is the InChIKey of 2-methylsulfanyl-N-[4-(5-methyl-2H-triazol-4-yl)phenyl]-4,6-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is ZHYQNNPFZMICFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O3S/c1-7-11(20-21-19-7)8-3-5-9(6-4-8)16-12(22)10-13(23)17-15(25-2)18-14(10)24/h3-6,10H,1-2H3,(H,16,22)(H,19,20,21)(H,17,18,23,24).
What are the key properties of 2-methylsulfanyl-N-[4-(5-methyl-2H-triazol-4-yl)phenyl]-4,6-dioxo-1H-pyrimidine-5-carboxamide?
2-methylsulfanyl-N-[4-(5-methyl-2H-triazol-4-yl)phenyl]-4,6-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 358.38 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[4-(5-methyl-2H-triazol-4-yl)phenyl]-4,6-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 162369472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).