2-N-(2-ethylphenyl)-6-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine

C21H23N9OS — CID 2457054

IUPAC2-N-(2-ethylphenyl)-6-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCCc1ccccc1Nc1nc(N)nc(CSc2nnnn2-c2cc(C)ccc2OC)n1
InChIInChI=1S/C21H23N9OS/c1-4-14-7-5-6-8-15(14)23-20-25-18(24-19(22)26-20)12-32-21-27-28-29-30(21)16-11-13(2)9-10-17(16)31-3/h5-11H,4,12H2,1-3H3,(H3,22,23,24,25,26)
InChIKeyCQLBXXKYOAPEPU-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.34
Rot. Bonds8

About 2-N-(2-ethylphenyl)-6-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine

2-N-(2-ethylphenyl)-6-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 2457054) has the molecular formula C21H23N9OS and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-N-(2-ethylphenyl)-6-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-ethylphenyl)-6-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID2457054
Molecular FormulaC21H23N9OS
Molecular Weight449.54 g/mol
Exact Mass449.17
IUPAC Name2-N-(2-ethylphenyl)-6-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCCc1ccccc1Nc1nc(N)nc(CSc2nnnn2-c2cc(C)ccc2OC)n1
InChIInChI=1S/C21H23N9OS/c1-4-14-7-5-6-8-15(14)23-20-25-18(24-19(22)26-20)12-32-21-27-28-29-30(21)16-11-13(2)9-10-17(16)31-3/h5-11H,4,12H2,1-3H3,(H3,22,23,24,25,26)
InChIKeyCQLBXXKYOAPEPU-UHFFFAOYSA-N
XLogP3.34
TPSA129.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

6-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 27241022
6-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 55444576
6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
CID 7651060
2-N-(2-methoxyphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 644453
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 2468080
6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 46639132
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2609141
N-(2-bromophenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2609156
methyl 2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 2609126
1-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 2632371
6-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
CID 55442994
5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 8944164

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-ethylphenyl)-6-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2-ethylphenyl)-6-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 2457054) is 2-N-(2-ethylphenyl)-6-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(2-ethylphenyl)-6-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2-ethylphenyl)-6-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is CCc1ccccc1Nc1nc(N)nc(CSc2nnnn2-c2cc(C)ccc2OC)n1.
What is the InChIKey of 2-N-(2-ethylphenyl)-6-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is CQLBXXKYOAPEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9OS/c1-4-14-7-5-6-8-15(14)23-20-25-18(24-19(22)26-20)12-32-21-27-28-29-30(21)16-11-13(2)9-10-17(16)31-3/h5-11H,4,12H2,1-3H3,(H3,22,23,24,25,26).
What are the key properties of 2-N-(2-ethylphenyl)-6-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N-(2-ethylphenyl)-6-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 449.54 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-ethylphenyl)-6-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2457054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).