6-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine

C20H21N9OS — CID 27241022

IUPAC6-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccccc1Nc1nc(N)nc(CSc2nnnn2-c2ccc(C)cc2C)n1
InChIInChI=1S/C20H21N9OS/c1-12-8-9-15(13(2)10-12)29-20(26-27-28-29)31-11-17-23-18(21)25-19(24-17)22-14-6-4-5-7-16(14)30-3/h4-10H,11H2,1-3H3,(H3,21,22,23,24,25)
InChIKeyUQAGDOPAAKCNQJ-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.09
Rot. Bonds7

About 6-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine

6-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 27241022) has the molecular formula C20H21N9OS and a molecular weight of 435.52 g/mol. Its IUPAC name is 6-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID27241022
Molecular FormulaC20H21N9OS
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Name6-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccccc1Nc1nc(N)nc(CSc2nnnn2-c2ccc(C)cc2C)n1
InChIInChI=1S/C20H21N9OS/c1-12-8-9-15(13(2)10-12)29-20(26-27-28-29)31-11-17-23-18(21)25-19(24-17)22-14-6-4-5-7-16(14)30-3/h4-10H,11H2,1-3H3,(H3,21,22,23,24,25)
InChIKeyUQAGDOPAAKCNQJ-UHFFFAOYSA-N
XLogP3.09
TPSA129.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2-N-(2-ethylphenyl)-6-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 2457054
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
2-N-(2-methoxyphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 644453
2-N-(2-methoxyphenyl)-6-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 41024203
6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 46639132
6-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 2317959
5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 8944164
6-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 7633368
6-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 18094962
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 17412252
6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 86907437
1-(2,4-dimethylphenyl)-5-[(3-methylphenyl)methylsulfanyl]tetrazole
CID 7352304

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 27241022) is 6-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine is COc1ccccc1Nc1nc(N)nc(CSc2nnnn2-c2ccc(C)cc2C)n1.
What is the InChIKey of 6-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is UQAGDOPAAKCNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9OS/c1-12-8-9-15(13(2)10-12)29-20(26-27-28-29)31-11-17-23-18(21)25-19(24-17)22-14-6-4-5-7-16(14)30-3/h4-10H,11H2,1-3H3,(H3,21,22,23,24,25).
What are the key properties of 6-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
6-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 435.52 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 27241022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).