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

C19H18N8S — CID 7891383

IUPAC2-N-(2-methylphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2n[nH]c(-c3ccccc3)n2)n1
InChIInChI=1S/C19H18N8S/c1-12-7-5-6-10-14(12)21-18-23-15(22-17(20)25-18)11-28-19-24-16(26-27-19)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,24,26,27)(H3,20,21,22,23,25)
InChIKeyJGNGDQCGPSIILP-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.58
Rot. Bonds6

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

2-N-(2-methylphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 7891383) has the molecular formula C19H18N8S and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-N-(2-methylphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methylphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID7891383
Molecular FormulaC19H18N8S
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC Name2-N-(2-methylphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2n[nH]c(-c3ccccc3)n2)n1
InChIInChI=1S/C19H18N8S/c1-12-7-5-6-10-14(12)21-18-23-15(22-17(20)25-18)11-28-19-24-16(26-27-19)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,24,26,27)(H3,20,21,22,23,25)
InChIKeyJGNGDQCGPSIILP-UHFFFAOYSA-N
XLogP3.58
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 46639132
2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135767562
6-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 55374787
6-[(benzhydrylamino)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 4825794
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 2606773
6-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 55374873
6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 17466513
6-[(N-methylanilino)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 2608348
2-N-(2-methylphenyl)-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 112782139
6-chloro-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 616630
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl-[(4-methylphenyl)methyl]azanium
CID 2455288

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methylphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2-methylphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 7891383) is 2-N-(2-methylphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methylphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2-methylphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is Cc1ccccc1Nc1nc(N)nc(CSc2n[nH]c(-c3ccccc3)n2)n1.
What is the InChIKey of 2-N-(2-methylphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is JGNGDQCGPSIILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8S/c1-12-7-5-6-10-14(12)21-18-23-15(22-17(20)25-18)11-28-19-24-16(26-27-19)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,24,26,27)(H3,20,21,22,23,25).
What are the key properties of 2-N-(2-methylphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N-(2-methylphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 390.48 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methylphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 7891383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).