2-N,2-N-dimethyl-6-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine

C16H20N8OS — CID 25463956

IUPAC2-N,2-N-dimethyl-6-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESC=CCn1c(SCc2nc(N)nc(N(C)C)n2)nnc1-c1ccoc1C
InChIInChI=1S/C16H20N8OS/c1-5-7-24-13(11-6-8-25-10(11)2)21-22-16(24)26-9-12-18-14(17)20-15(19-12)23(3)4/h5-6,8H,1,7,9H2,2-4H3,(H2,17,18,19,20)
InChIKeyOTHIUOIGRBHJTD-UHFFFAOYSA-N
MW372.46 g/mol
LogP2.16
Rot. Bonds7

About 2-N,2-N-dimethyl-6-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine

2-N,2-N-dimethyl-6-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 25463956) has the molecular formula C16H20N8OS and a molecular weight of 372.46 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-6-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-6-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID25463956
Molecular FormulaC16H20N8OS
Molecular Weight372.46 g/mol
Exact Mass372.15
IUPAC Name2-N,2-N-dimethyl-6-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESC=CCn1c(SCc2nc(N)nc(N(C)C)n2)nnc1-c1ccoc1C
InChIInChI=1S/C16H20N8OS/c1-5-7-24-13(11-6-8-25-10(11)2)21-22-16(24)26-9-12-18-14(17)20-15(19-12)23(3)4/h5-6,8H,1,7,9H2,2-4H3,(H2,17,18,19,20)
InChIKeyOTHIUOIGRBHJTD-UHFFFAOYSA-N
XLogP2.16
TPSA111.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-N,2-N-dimethyl-6-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

2-N,2-N-dimethyl-6-[1-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine
CID 46658395
3-[(3-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19726198
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 16599744
3-[(3-bromophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19726284
3-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 56785084
4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
CID 27203770
3-(2-chlorophenyl)-5-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 9439763
6-[1-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 46658459
3-cyclopropyl-5-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole
CID 133427571
6-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 63314122
4-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide
CID 34436299
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31119771

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-6-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,2-N-dimethyl-6-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 25463956) is 2-N,2-N-dimethyl-6-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-6-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-6-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is C=CCn1c(SCc2nc(N)nc(N(C)C)n2)nnc1-c1ccoc1C.
What is the InChIKey of 2-N,2-N-dimethyl-6-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is OTHIUOIGRBHJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8OS/c1-5-7-24-13(11-6-8-25-10(11)2)21-22-16(24)26-9-12-18-14(17)20-15(19-12)23(3)4/h5-6,8H,1,7,9H2,2-4H3,(H2,17,18,19,20).
What are the key properties of 2-N,2-N-dimethyl-6-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N,2-N-dimethyl-6-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 372.46 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-6-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 25463956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).