4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

C16H19N9O2S — CID 5133477

IUPAC4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCOc1ccc(-n2nnnc2SCc2nc(N)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C16H19N9O2S/c1-26-12-4-2-11(3-5-12)25-16(21-22-23-25)28-10-13-18-14(17)20-15(19-13)24-6-8-27-9-7-24/h2-5H,6-10H2,1H3,(H2,17,18,19,20)
InChIKeyKZPLTYKLNLPYFO-UHFFFAOYSA-N
MW401.46 g/mol
LogP0.57
Rot. Bonds6

About 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 5133477) has the molecular formula C16H19N9O2S and a molecular weight of 401.46 g/mol. Its IUPAC name is 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID5133477
Molecular FormulaC16H19N9O2S
Molecular Weight401.46 g/mol
Exact Mass401.14
IUPAC Name4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCOc1ccc(-n2nnnc2SCc2nc(N)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C16H19N9O2S/c1-26-12-4-2-11(3-5-12)25-16(21-22-23-25)28-10-13-18-14(17)20-15(19-13)24-6-8-27-9-7-24/h2-5H,6-10H2,1H3,(H2,17,18,19,20)
InChIKeyKZPLTYKLNLPYFO-UHFFFAOYSA-N
XLogP0.57
TPSA129.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine with MolForge

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Related Compounds

{4-Amino-6-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}methyl piperidine-1-carbodithioate
CID 1332897
[4-Amino-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate
CID 1620246
N-(2-Methoxy-phenyl)-6-(4-methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-[1,3,5]triazine-2,4-diamine
CID 644453
{4-(2-Methoxy-phenyl)-5-[(4-methoxy-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetonitrile
CID 650982
2-{[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665942
2-{[4-(4-methoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 666191
2-N-(4-methoxyphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 666200
4-({[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]thio}acetyl)morpholine
CID 859708
2-{[4-(4-ethoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio}-N,N-diethylacetamide
CID 977454
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide
CID 1073205
{4-Amino-6-[(2-methoxyphenyl)amino]-1,3,5-triazin-2-yl}methyl morpholine-4-carbodithioate
CID 1596832
(2Z)-2-[3-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
CID 2320017

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 5133477) is 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is COc1ccc(-n2nnnc2SCc2nc(N)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is KZPLTYKLNLPYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N9O2S/c1-26-12-4-2-11(3-5-12)25-16(21-22-23-25)28-10-13-18-14(17)20-15(19-13)24-6-8-27-9-7-24/h2-5H,6-10H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 401.46 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 5133477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).