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

C20H19FN8OS — CID 34780226

IUPAC6-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2nnc(C3CC3)n2Cc2ccco2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H19FN8OS/c21-13-5-7-14(8-6-13)23-19-25-16(24-18(22)26-19)11-31-20-28-27-17(12-3-4-12)29(20)10-15-2-1-9-30-15/h1-2,5-9,12H,3-4,10-11H2,(H3,22,23,24,25,26)
InChIKeyWXZMQOPZNWIVCS-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.74
Rot. Bonds8

About 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

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 (PubChem CID 34780226) has the molecular formula C20H19FN8OS and a molecular weight of 438.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID34780226
Molecular FormulaC20H19FN8OS
Molecular Weight438.49 g/mol
Exact Mass438.14
IUPAC Name6-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2nnc(C3CC3)n2Cc2ccco2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H19FN8OS/c21-13-5-7-14(8-6-13)23-19-25-16(24-18(22)26-19)11-31-20-28-27-17(12-3-4-12)29(20)10-15-2-1-9-30-15/h1-2,5-9,12H,3-4,10-11H2,(H3,22,23,24,25,26)
InChIKeyWXZMQOPZNWIVCS-UHFFFAOYSA-N
XLogP3.74
TPSA120.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc(CSc2nnc(C3CC3)n2Cc2ccco2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 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?
The InChIKey is WXZMQOPZNWIVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN8OS/c21-13-5-7-14(8-6-13)23-19-25-16(24-18(22)26-19)11-31-20-28-27-17(12-3-4-12)29(20)10-15-2-1-9-30-15/h1-2,5-9,12H,3-4,10-11H2,(H3,22,23,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 438.49 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 34780226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).