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

C20H19ClN8OS — CID 17450512

IUPAC2-N-(4-chlorophenyl)-6-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccccc1-c1nnc(SCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)n1C
InChIInChI=1S/C20H19ClN8OS/c1-29-17(14-5-3-4-6-15(14)30-2)27-28-20(29)31-11-16-24-18(22)26-19(25-16)23-13-9-7-12(21)8-10-13/h3-10H,11H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyYHUPGWUAGGJJPT-UHFFFAOYSA-N
MW454.95 g/mol
LogP3.95
Rot. Bonds7

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

2-N-(4-chlorophenyl)-6-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 17450512) has the molecular formula C20H19ClN8OS and a molecular weight of 454.95 g/mol. Its IUPAC name is 2-N-(4-chlorophenyl)-6-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chlorophenyl)-6-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID17450512
Molecular FormulaC20H19ClN8OS
Molecular Weight454.95 g/mol
Exact Mass454.11
IUPAC Name2-N-(4-chlorophenyl)-6-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccccc1-c1nnc(SCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)n1C
InChIInChI=1S/C20H19ClN8OS/c1-29-17(14-5-3-4-6-15(14)30-2)27-28-20(29)31-11-16-24-18(22)26-19(25-16)23-13-9-7-12(21)8-10-13/h3-10H,11H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyYHUPGWUAGGJJPT-UHFFFAOYSA-N
XLogP3.95
TPSA116.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chlorophenyl)-6-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-chlorophenyl)-6-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 17450512) is 2-N-(4-chlorophenyl)-6-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-chlorophenyl)-6-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-chlorophenyl)-6-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is COc1ccccc1-c1nnc(SCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)n1C.
What is the InChIKey of 2-N-(4-chlorophenyl)-6-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is YHUPGWUAGGJJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN8OS/c1-29-17(14-5-3-4-6-15(14)30-2)27-28-20(29)31-11-16-24-18(22)26-19(25-16)23-13-9-7-12(21)8-10-13/h3-10H,11H2,1-2H3,(H3,22,23,24,25,26).
What are the key properties of 2-N-(4-chlorophenyl)-6-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N-(4-chlorophenyl)-6-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 454.95 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chlorophenyl)-6-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 17450512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).