2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]ethanol

C13H17N5O2S — CID 2009411

IUPAC2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]ethanol
SMILESCOc1ccc(Nc2nc(N)nc(CSCCO)n2)cc1
InChIInChI=1S/C13H17N5O2S/c1-20-10-4-2-9(3-5-10)15-13-17-11(8-21-7-6-19)16-12(14)18-13/h2-5,19H,6-8H2,1H3,(H3,14,15,16,17,18)
InChIKeyPTMCNBALGQHJHX-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.43
Rot. Bonds7

About 2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]ethanol

2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]ethanol (PubChem CID 2009411) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]ethanol
PubChem CID2009411
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]ethanol
SMILESCOc1ccc(Nc2nc(N)nc(CSCCO)n2)cc1
InChIInChI=1S/C13H17N5O2S/c1-20-10-4-2-9(3-5-10)15-13-17-11(8-21-7-6-19)16-12(14)18-13/h2-5,19H,6-8H2,1H3,(H3,14,15,16,17,18)
InChIKeyPTMCNBALGQHJHX-UHFFFAOYSA-N
XLogP1.43
TPSA106.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(Chloromethyl)-N2-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 931904
6-(chloromethyl)-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 932657
N-(4-Methoxy-phenyl)-6-morpholin-4-ylmethyl-[1,3,5]triazine-2,4-diamine
CID 651619
{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
{4-Amino-6-[(4-ethoxyphenyl)amino]-1,3,5-triazin-2-yl}methyl 4-phenylpiperazine-1-carbodithioate
CID 1621713
{4-Amino-6-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}methyl 4-phenylpiperazine-1-carbodithioate
CID 1857242
2-[4-Chloro-6-(4-methoxy-phenylamino)-[1,3,5]triazin-2-ylamino]-ethanol
CID 3146888
2-N-(4-methoxyphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 666200
N-(4-Methoxy-phenyl)-6-(5-methyl-[1,3,4]thiadiazol-2-ylsulfanylmethyl)-[1,3,5]triazine-2,4-diamine
CID 1611347
6-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 1635730
N-Allyl-6-methoxy-N'-(4-methoxy-phenyl)-[1,3,5]triazine-2,4-diamine
CID 3146889

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]ethanol?
The IUPAC name of 2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]ethanol (CID 2009411) is 2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]ethanol.
What is the SMILES notation for 2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]ethanol?
The canonical SMILES for 2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]ethanol is COc1ccc(Nc2nc(N)nc(CSCCO)n2)cc1.
What is the InChIKey of 2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]ethanol?
The InChIKey is PTMCNBALGQHJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-20-10-4-2-9(3-5-10)15-13-17-11(8-21-7-6-19)16-12(14)18-13/h2-5,19H,6-8H2,1H3,(H3,14,15,16,17,18).
What are the key properties of 2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]ethanol?
2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]ethanol has a molecular weight of 307.38 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]ethanol is sourced from PubChem (CID 2009411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).