6-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

C20H21N9S — CID 2317959

IUPAC6-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(-c2nnc(SCc3nc(N)nc(Nc4ccccc4C)n3)n2N)cc1
InChIInChI=1S/C20H21N9S/c1-12-7-9-14(10-8-12)17-27-28-20(29(17)22)30-11-16-24-18(21)26-19(25-16)23-15-6-4-3-5-13(15)2/h3-10H,11,22H2,1-2H3,(H3,21,23,24,25,26)
InChIKeySSABXTIUMOAVSF-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.08
Rot. Bonds6

About 6-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

6-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 2317959) has the molecular formula C20H21N9S and a molecular weight of 419.52 g/mol. Its IUPAC name is 6-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID2317959
Molecular FormulaC20H21N9S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name6-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(-c2nnc(SCc3nc(N)nc(Nc4ccccc4C)n3)n2N)cc1
InChIInChI=1S/C20H21N9S/c1-12-7-9-14(10-8-12)17-27-28-20(29(17)22)30-11-16-24-18(21)26-19(25-16)23-15-6-4-3-5-13(15)2/h3-10H,11,22H2,1-2H3,(H3,21,23,24,25,26)
InChIKeySSABXTIUMOAVSF-UHFFFAOYSA-N
XLogP3.08
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

N-(4-methylphenyl)-6-{[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]methyl}-1,3,5-triazine-2,4-diamine
CID 1300017
2-N-(2-methylphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 2545080
2-N-(2-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 2545149
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 2612925
2-N-phenyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 661324
2-((4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-N-(m-tolyl)acetamide
CID 662703
N-(2-ethylphenyl)-2-[(5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 856227
2-((4,5-Diphenyl-4H-1,2,4-triazol-3-YL)thio)-N-(2-methylphenyl)acetamide
CID 978587
N-(4-ethylphenyl)-6-{[(1-phenyl-1H-tetrazol-5-yl)thio]methyl}-1,3,5-triazine-2,4-diamine
CID 1422080
2-N-(2-methylphenyl)-6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 2105306
2-N-(2-methylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 2621245
N-(2-methylphenyl)-2-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667324

Frequently Asked Questions

What is the IUPAC name of 6-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 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) is 6-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1ccc(-c2nnc(SCc3nc(N)nc(Nc4ccccc4C)n3)n2N)cc1.
What is the InChIKey of 6-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is SSABXTIUMOAVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9S/c1-12-7-9-14(10-8-12)17-27-28-20(29(17)22)30-11-16-24-18(21)26-19(25-16)23-15-6-4-3-5-13(15)2/h3-10H,11,22H2,1-2H3,(H3,21,23,24,25,26).
What are the key properties of 6-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 419.52 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2317959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).