1-[4-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenyl]-3-phenyl-1-sulfanylurea

C17H17N5O2S — CID 88678167

IUPAC1-[4-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenyl]-3-phenyl-1-sulfanylurea
SMILESCC1NC(=O)NN=C1c1ccc(N(S)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C17H17N5O2S/c1-11-15(20-21-16(23)18-11)12-7-9-14(10-8-12)22(25)17(24)19-13-5-3-2-4-6-13/h2-11,25H,1H3,(H,19,24)(H2,18,21,23)
InChIKeyKBVFSHDHXGYZKM-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.98
Rot. Bonds3

About 1-[4-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenyl]-3-phenyl-1-sulfanylurea

1-[4-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenyl]-3-phenyl-1-sulfanylurea (PubChem CID 88678167) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 1-[4-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenyl]-3-phenyl-1-sulfanylurea.

Molecular Properties

Compound Name1-[4-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenyl]-3-phenyl-1-sulfanylurea
PubChem CID88678167
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name1-[4-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenyl]-3-phenyl-1-sulfanylurea
SMILESCC1NC(=O)NN=C1c1ccc(N(S)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C17H17N5O2S/c1-11-15(20-21-16(23)18-11)12-7-9-14(10-8-12)22(25)17(24)19-13-5-3-2-4-6-13/h2-11,25H,1H3,(H,19,24)(H2,18,21,23)
InChIKeyKBVFSHDHXGYZKM-UHFFFAOYSA-N
XLogP2.98
TPSA85.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenyl]-3-phenyl-1-sulfanylurea?
The IUPAC name of 1-[4-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenyl]-3-phenyl-1-sulfanylurea (CID 88678167) is 1-[4-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenyl]-3-phenyl-1-sulfanylurea.
What is the SMILES notation for 1-[4-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenyl]-3-phenyl-1-sulfanylurea?
The canonical SMILES for 1-[4-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenyl]-3-phenyl-1-sulfanylurea is CC1NC(=O)NN=C1c1ccc(N(S)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-[4-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenyl]-3-phenyl-1-sulfanylurea?
The InChIKey is KBVFSHDHXGYZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-11-15(20-21-16(23)18-11)12-7-9-14(10-8-12)22(25)17(24)19-13-5-3-2-4-6-13/h2-11,25H,1H3,(H,19,24)(H2,18,21,23).
What are the key properties of 1-[4-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenyl]-3-phenyl-1-sulfanylurea?
1-[4-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenyl]-3-phenyl-1-sulfanylurea has a molecular weight of 355.42 g/mol, XLogP of 2.98, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenyl]-3-phenyl-1-sulfanylurea is sourced from PubChem (CID 88678167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).