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

C24H19FN8S — CID 28566704

IUPAC6-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C24H19FN8S/c25-17-11-13-19(14-12-17)33-21(16-7-3-1-4-8-16)31-32-24(33)34-15-20-28-22(26)30-23(29-20)27-18-9-5-2-6-10-18/h1-14H,15H2,(H3,26,27,28,29,30)
InChIKeyYXOQPQURSQLDKC-UHFFFAOYSA-N
MW470.54 g/mol
LogP4.88
Rot. Bonds7

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

6-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 28566704) has the molecular formula C24H19FN8S and a molecular weight of 470.54 g/mol. Its IUPAC name is 6-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID28566704
Molecular FormulaC24H19FN8S
Molecular Weight470.54 g/mol
Exact Mass470.14
IUPAC Name6-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C24H19FN8S/c25-17-11-13-19(14-12-17)33-21(16-7-3-1-4-8-16)31-32-24(33)34-15-20-28-22(26)30-23(29-20)27-18-9-5-2-6-10-18/h1-14H,15H2,(H3,26,27,28,29,30)
InChIKeyYXOQPQURSQLDKC-UHFFFAOYSA-N
XLogP4.88
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

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
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
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
4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 24678314
6-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 7593816
6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 9381525
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 4311422
2-N-(4-fluorophenyl)-6-[(3-methylquinoxalin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 35502155
6-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 9473852
3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole
CID 82017658
3-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 53277856

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 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) is 6-[[4-(4-fluorophenyl)-5-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-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is Nc1nc(CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)nc(Nc2ccccc2)n1.
What is the InChIKey of 6-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is YXOQPQURSQLDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN8S/c25-17-11-13-19(14-12-17)33-21(16-7-3-1-4-8-16)31-32-24(33)34-15-20-28-22(26)30-23(29-20)27-18-9-5-2-6-10-18/h1-14H,15H2,(H3,26,27,28,29,30).
What are the key properties of 6-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
6-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 470.54 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 28566704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).