4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine

C18H22N8OS — CID 1267782

IUPAC4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine
SMILESC=CCn1c(SCc2nc(N)nc(N3CCCCC3)n2)nnc1-c1ccco1
InChIInChI=1S/C18H22N8OS/c1-2-8-26-15(13-7-6-11-27-13)23-24-18(26)28-12-14-20-16(19)22-17(21-14)25-9-4-3-5-10-25/h2,6-7,11H,1,3-5,8-10,12H2,(H2,19,20,21,22)
InChIKeyPMPRCKCVJHCVMA-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.77
Rot. Bonds7

About 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine

4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 1267782) has the molecular formula C18H22N8OS and a molecular weight of 398.50 g/mol. Its IUPAC name is 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine
PubChem CID1267782
Molecular FormulaC18H22N8OS
Molecular Weight398.50 g/mol
Exact Mass398.16
IUPAC Name4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine
SMILESC=CCn1c(SCc2nc(N)nc(N3CCCCC3)n2)nnc1-c1ccco1
InChIInChI=1S/C18H22N8OS/c1-2-8-26-15(13-7-6-11-27-13)23-24-18(26)28-12-14-20-16(19)22-17(21-14)25-9-4-3-5-10-25/h2,6-7,11H,1,3-5,8-10,12H2,(H2,19,20,21,22)
InChIKeyPMPRCKCVJHCVMA-UHFFFAOYSA-N
XLogP2.77
TPSA111.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

2-(5-Furan-2-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 857112
4-benzyl-3-(benzylsulfanyl)-5-(furan-2-yl)-4H-1,2,4-triazole
CID 2234685
2-(Furan-2-yl)-5-(methylthio)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 11776764
4-Ethyl-3-(2-furyl)-5-((3-methoxybenzyl)thio)-4H-1,2,4-triazole
CID 662913
Cinnamyl 5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-YL sulfide
CID 1987920
2-(Furan-2-Yl)-N~5~-[2-(4-Methylpiperazin-1-Yl)ethyl][1,2,4]triazolo[1,5-A][1,3,5]triazine-5,7-Diamine
CID 121225598
2-{[4-(2-furylmethyl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 829924
2-[[4-(Furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 857158
2-(4-Ethyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 857603
1-Azepan-1-yl-2-(5-furan-2-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 860181
N-Cyclopentyl-2-[5-furan-2-yl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 3181289
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4791375

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine (CID 1267782) is 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine is C=CCn1c(SCc2nc(N)nc(N3CCCCC3)n2)nnc1-c1ccco1.
What is the InChIKey of 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is PMPRCKCVJHCVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8OS/c1-2-8-26-15(13-7-6-11-27-13)23-24-18(26)28-12-14-20-16(19)22-17(21-14)25-9-4-3-5-10-25/h2,6-7,11H,1,3-5,8-10,12H2,(H2,19,20,21,22).
What are the key properties of 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine?
4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 398.50 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 1267782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).