1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine

C19H18N8S — CID 58976348

IUPAC1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine
SMILESCSc1nc(Nc2ccccc2)cc(-n2nc(Nc3ccccc3)nc2N)n1
InChIInChI=1S/C19H18N8S/c1-28-19-23-15(21-13-8-4-2-5-9-13)12-16(24-19)27-17(20)25-18(26-27)22-14-10-6-3-7-11-14/h2-12H,1H3,(H,21,23,24)(H3,20,22,25,26)
InChIKeyJVJQLWRXCPJMCI-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.85
Rot. Bonds6

About 1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine

1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine (PubChem CID 58976348) has the molecular formula C19H18N8S and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine
PubChem CID58976348
Molecular FormulaC19H18N8S
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC Name1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine
SMILESCSc1nc(Nc2ccccc2)cc(-n2nc(Nc3ccccc3)nc2N)n1
InChIInChI=1S/C19H18N8S/c1-28-19-23-15(21-13-8-4-2-5-9-13)12-16(24-19)27-17(20)25-18(26-27)22-14-10-6-3-7-11-14/h2-12H,1H3,(H,21,23,24)(H3,20,22,25,26)
InChIKeyJVJQLWRXCPJMCI-UHFFFAOYSA-N
XLogP3.85
TPSA106.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine (CID 58976348) is 1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine is CSc1nc(Nc2ccccc2)cc(-n2nc(Nc3ccccc3)nc2N)n1.
What is the InChIKey of 1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine?
The InChIKey is JVJQLWRXCPJMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8S/c1-28-19-23-15(21-13-8-4-2-5-9-13)12-16(24-19)27-17(20)25-18(26-27)22-14-10-6-3-7-11-14/h2-12H,1H3,(H,21,23,24)(H3,20,22,25,26).
What are the key properties of 1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine?
1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine has a molecular weight of 390.48 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).