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

C23H19FN8OS — CID 27238789

IUPAC6-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C23H19FN8OS/c24-16-8-10-17(11-9-16)26-22-28-19(27-21(25)29-22)14-34-23-31-30-20(18-7-4-12-33-18)32(23)13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H3,25,26,27,28,29)
InChIKeyDBAZLMGXWWADMQ-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.53
Rot. Bonds8

About 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

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 (PubChem CID 27238789) has the molecular formula C23H19FN8OS and a molecular weight of 474.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID27238789
Molecular FormulaC23H19FN8OS
Molecular Weight474.53 g/mol
Exact Mass474.14
IUPAC Name6-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C23H19FN8OS/c24-16-8-10-17(11-9-16)26-22-28-19(27-21(25)29-22)14-34-23-31-30-20(18-7-4-12-33-18)32(23)13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H3,25,26,27,28,29)
InChIKeyDBAZLMGXWWADMQ-UHFFFAOYSA-N
XLogP4.53
TPSA120.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 7593816
2-N-(4-fluorophenyl)-6-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 42470447
6-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 34780226
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-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 39415790
6-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 7593815
3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole
CID 35355768
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-[[benzyl(furan-2-ylmethyl)amino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 78819335
3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 4800069
3-[3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 31042019
6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 9381525

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 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?
The InChIKey is DBAZLMGXWWADMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN8OS/c24-16-8-10-17(11-9-16)26-22-28-19(27-21(25)29-22)14-34-23-31-30-20(18-7-4-12-33-18)32(23)13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H3,25,26,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 474.53 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 27238789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).