6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine

C21H28N8S — CID 7651060

IUPAC6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCc1ccccc1Nc1nc(N)nc(CSc2nnc(C)n2C2CCCCC2)n1
InChIInChI=1S/C21H28N8S/c1-3-15-9-7-8-12-17(15)23-20-25-18(24-19(22)26-20)13-30-21-28-27-14(2)29(21)16-10-5-4-6-11-16/h7-9,12,16H,3-6,10-11,13H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyQSKUWHFKZKOIDD-UHFFFAOYSA-N
MW424.58 g/mol
LogP4.46
Rot. Bonds7

About 6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine

6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 7651060) has the molecular formula C21H28N8S and a molecular weight of 424.58 g/mol. Its IUPAC name is 6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID7651060
Molecular FormulaC21H28N8S
Molecular Weight424.58 g/mol
Exact Mass424.22
IUPAC Name6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCc1ccccc1Nc1nc(N)nc(CSc2nnc(C)n2C2CCCCC2)n1
InChIInChI=1S/C21H28N8S/c1-3-15-9-7-8-12-17(15)23-20-25-18(24-19(22)26-20)13-30-21-28-27-14(2)29(21)16-10-5-4-6-11-16/h7-9,12,16H,3-6,10-11,13H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyQSKUWHFKZKOIDD-UHFFFAOYSA-N
XLogP4.46
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine (CID 7651060) is 6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine is CCc1ccccc1Nc1nc(N)nc(CSc2nnc(C)n2C2CCCCC2)n1.
What is the InChIKey of 6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is QSKUWHFKZKOIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8S/c1-3-15-9-7-8-12-17(15)23-20-25-18(24-19(22)26-20)13-30-21-28-27-14(2)29(21)16-10-5-4-6-11-16/h7-9,12,16H,3-6,10-11,13H2,1-2H3,(H3,22,23,24,25,26).
What are the key properties of 6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 424.58 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 7651060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).