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

C24H19ClN8S — CID 1265290

IUPAC6-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C24H19ClN8S/c25-19-14-8-7-13-18(19)21-31-32-24(33(21)17-11-5-2-6-12-17)34-15-20-28-22(26)30-23(29-20)27-16-9-3-1-4-10-16/h1-14H,15H2,(H3,26,27,28,29,30)
InChIKeyUPHZXJNGXWICRT-UHFFFAOYSA-N
MW486.99 g/mol
LogP5.39
Rot. Bonds7

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

6-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 1265290) has the molecular formula C24H19ClN8S and a molecular weight of 486.99 g/mol. Its IUPAC name is 6-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID1265290
Molecular FormulaC24H19ClN8S
Molecular Weight486.99 g/mol
Exact Mass486.11
IUPAC Name6-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C24H19ClN8S/c25-19-14-8-7-13-18(19)21-31-32-24(33(21)17-11-5-2-6-12-17)34-15-20-28-22(26)30-23(29-20)27-16-9-3-1-4-10-16/h1-14H,15H2,(H3,26,27,28,29,30)
InChIKeyUPHZXJNGXWICRT-UHFFFAOYSA-N
XLogP5.39
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.99
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

6-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 28566704
6-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 7593816
3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 2223427
6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 8600811
2-N-(4-chlorophenyl)-6-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 17450512
2-N-phenyl-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 7593851
4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2218692
3-(2-chlorophenyl)-5-[(3,5-difluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7207956
6-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 55392523
6-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 27238789
2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3682871
5-(2-chlorophenyl)-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661633

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 1265290) is 6-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is Nc1nc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)nc(Nc2ccccc2)n1.
What is the InChIKey of 6-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is UPHZXJNGXWICRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN8S/c25-19-14-8-7-13-18(19)21-31-32-24(33(21)17-11-5-2-6-12-17)34-15-20-28-22(26)30-23(29-20)27-16-9-3-1-4-10-16/h1-14H,15H2,(H3,26,27,28,29,30).
What are the key properties of 6-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
6-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 486.99 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 1265290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).