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

C22H24FN9OS — CID 42470447

IUPAC2-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
SMILESNc1nc(CSc2nnc(N3CCCCC3)n2Cc2ccco2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H24FN9OS/c23-15-6-8-16(9-7-15)25-20-27-18(26-19(24)28-20)14-34-22-30-29-21(31-10-2-1-3-11-31)32(22)13-17-5-4-12-33-17/h4-9,12H,1-3,10-11,13-14H2,(H3,24,25,26,27,28)
InChIKeyROHRKHSICUEYRD-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.85
Rot. Bonds8

About 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

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 (PubChem CID 42470447) has the molecular formula C22H24FN9OS and a molecular weight of 481.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID42470447
Molecular FormulaC22H24FN9OS
Molecular Weight481.56 g/mol
Exact Mass481.18
IUPAC Name2-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
SMILESNc1nc(CSc2nnc(N3CCCCC3)n2Cc2ccco2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H24FN9OS/c23-15-6-8-16(9-7-15)25-20-27-18(26-19(24)28-20)14-34-22-30-29-21(31-10-2-1-3-11-31)32(22)13-17-5-4-12-33-17/h4-9,12H,1-3,10-11,13-14H2,(H3,24,25,26,27,28)
InChIKeyROHRKHSICUEYRD-UHFFFAOYSA-N
XLogP3.85
TPSA123.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-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
1-[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 55861066
3-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 110882929
6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 753517
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 18144121
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
(2R)-1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 51929619
3-[(3-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole
CID 55547989
3-[[3-(difluoromethoxy)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole
CID 49312552
6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 9381525
5-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 24613342

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc(CSc2nnc(N3CCCCC3)n2Cc2ccco2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 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?
The InChIKey is ROHRKHSICUEYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN9OS/c23-15-6-8-16(9-7-15)25-20-27-18(26-19(24)28-20)14-34-22-30-29-21(31-10-2-1-3-11-31)32(22)13-17-5-4-12-33-17/h4-9,12H,1-3,10-11,13-14H2,(H3,24,25,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 481.56 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42470447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).