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

C17H21N9O2S — CID 41024203

IUPAC2-N-(2-methoxyphenyl)-6-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccccc1Nc1nc(N)nc(CSc2nnnn2C[C@H]2CCCO2)n1
InChIInChI=1S/C17H21N9O2S/c1-27-13-7-3-2-6-12(13)19-16-21-14(20-15(18)22-16)10-29-17-23-24-25-26(17)9-11-5-4-8-28-11/h2-3,6-7,11H,4-5,8-10H2,1H3,(H3,18,19,20,21,22)/t11-/m1/s1
InChIKeySXKJFOBDOKEWOT-LLVKDONJSA-N
MW415.48 g/mol
LogP1.66
Rot. Bonds8

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

2-N-(2-methoxyphenyl)-6-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 41024203) has the molecular formula C17H21N9O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-N-(2-methoxyphenyl)-6-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methoxyphenyl)-6-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID41024203
Molecular FormulaC17H21N9O2S
Molecular Weight415.48 g/mol
Exact Mass415.15
IUPAC Name2-N-(2-methoxyphenyl)-6-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccccc1Nc1nc(N)nc(CSc2nnnn2C[C@H]2CCCO2)n1
InChIInChI=1S/C17H21N9O2S/c1-27-13-7-3-2-6-12(13)19-16-21-14(20-15(18)22-16)10-29-17-23-24-25-26(17)9-11-5-4-8-28-11/h2-3,6-7,11H,4-5,8-10H2,1H3,(H3,18,19,20,21,22)/t11-/m1/s1
InChIKeySXKJFOBDOKEWOT-LLVKDONJSA-N
XLogP1.66
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.48
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 40968178
2-N-(4-methylphenyl)-6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 41061345
6-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 24523086
2-(2-methoxyphenyl)-4-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazole
CID 51259859
6-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 27241022
2-N-(2-methoxyphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 644453
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl oxolane-2-carboxylate
CID 42921235
2-N-(2-methylphenyl)-6-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 17392170
6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 46639132
2-N-(2-methylphenyl)-6-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 41083750
2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide
CID 46640384
2-N-(2-ethylphenyl)-6-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 2457054

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxyphenyl)-6-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2-methoxyphenyl)-6-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 41024203) is 2-N-(2-methoxyphenyl)-6-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methoxyphenyl)-6-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2-methoxyphenyl)-6-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is COc1ccccc1Nc1nc(N)nc(CSc2nnnn2C[C@H]2CCCO2)n1.
What is the InChIKey of 2-N-(2-methoxyphenyl)-6-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is SXKJFOBDOKEWOT-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21N9O2S/c1-27-13-7-3-2-6-12(13)19-16-21-14(20-15(18)22-16)10-29-17-23-24-25-26(17)9-11-5-4-8-28-11/h2-3,6-7,11H,4-5,8-10H2,1H3,(H3,18,19,20,21,22)/t11-/m1/s1.
What are the key properties of 2-N-(2-methoxyphenyl)-6-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N-(2-methoxyphenyl)-6-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 415.48 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxyphenyl)-6-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 41024203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).