6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

C13H14N8S — CID 690671

IUPAC6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCn1cnnc1SCc1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C13H14N8S/c1-21-8-15-20-13(21)22-7-10-17-11(14)19-12(18-10)16-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H3,14,16,17,18,19)
InChIKeyWJZIIGNMGVAYPC-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.62
Rot. Bonds5

About 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 690671) has the molecular formula C13H14N8S and a molecular weight of 314.38 g/mol. Its IUPAC name is 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID690671
Molecular FormulaC13H14N8S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCn1cnnc1SCc1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C13H14N8S/c1-21-8-15-20-13(21)22-7-10-17-11(14)19-12(18-10)16-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H3,14,16,17,18,19)
InChIKeyWJZIIGNMGVAYPC-UHFFFAOYSA-N
XLogP1.62
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 690671) is 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is Cn1cnnc1SCc1nc(N)nc(Nc2ccccc2)n1.
What is the InChIKey of 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is WJZIIGNMGVAYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8S/c1-21-8-15-20-13(21)22-7-10-17-11(14)19-12(18-10)16-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H3,14,16,17,18,19).
What are the key properties of 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 314.38 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 690671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).