4-(2-methylsulfanylphenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C12H11N7OS — CID 80880693

IUPAC4-(2-methylsulfanylphenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCSc1ccccc1Oc1nc(N)nc(-n2cncn2)n1
InChIInChI=1S/C12H11N7OS/c1-21-9-5-3-2-4-8(9)20-12-17-10(13)16-11(18-12)19-7-14-6-15-19/h2-7H,1H3,(H2,13,16,17,18)
InChIKeyMGYHPTOJVUQQKT-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.55
Rot. Bonds4

About 4-(2-methylsulfanylphenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

4-(2-methylsulfanylphenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 80880693) has the molecular formula C12H11N7OS and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-(2-methylsulfanylphenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(2-methylsulfanylphenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID80880693
Molecular FormulaC12H11N7OS
Molecular Weight301.34 g/mol
Exact Mass301.07
IUPAC Name4-(2-methylsulfanylphenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCSc1ccccc1Oc1nc(N)nc(-n2cncn2)n1
InChIInChI=1S/C12H11N7OS/c1-21-9-5-3-2-4-8(9)20-12-17-10(13)16-11(18-12)19-7-14-6-15-19/h2-7H,1H3,(H2,13,16,17,18)
InChIKeyMGYHPTOJVUQQKT-UHFFFAOYSA-N
XLogP1.55
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-(2-fluoro-3-methoxyphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 82792835
4-(5-bromo-2-chlorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80878839
4-(3-ethylphenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80846676
2-chloro-4-(2-fluorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
CID 62870668
4-propoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853858
4-but-3-enoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80861454
4-(5-fluoro-2-methylphenoxy)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 102988931
4-(2,2,3,3,3-pentafluoropropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80871032
2-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80766436
2-N-benzyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80770243
2-chloro-4-(4-fluorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
CID 62869968
2-N-[(2-fluorophenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80772989

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylphenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(2-methylsulfanylphenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 80880693) is 4-(2-methylsulfanylphenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(2-methylsulfanylphenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(2-methylsulfanylphenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is CSc1ccccc1Oc1nc(N)nc(-n2cncn2)n1.
What is the InChIKey of 4-(2-methylsulfanylphenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is MGYHPTOJVUQQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7OS/c1-21-9-5-3-2-4-8(9)20-12-17-10(13)16-11(18-12)19-7-14-6-15-19/h2-7H,1H3,(H2,13,16,17,18).
What are the key properties of 4-(2-methylsulfanylphenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-(2-methylsulfanylphenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 301.34 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylphenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 80880693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).