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

C17H22N8OS — CID 46658395

IUPAC2-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
SMILESC=CCn1c(SC(C)c2nc(N)nc(N(C)C)n2)nnc1-c1ccoc1C
InChIInChI=1S/C17H22N8OS/c1-6-8-25-14(12-7-9-26-10(12)2)22-23-17(25)27-11(3)13-19-15(18)21-16(20-13)24(4)5/h6-7,9,11H,1,8H2,2-5H3,(H2,18,19,20,21)
InChIKeyQOIGVJYGPQWDSW-UHFFFAOYSA-N
MW386.49 g/mol
LogP2.72
Rot. Bonds7

About 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

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 (PubChem CID 46658395) has the molecular formula C17H22N8OS and a molecular weight of 386.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID46658395
Molecular FormulaC17H22N8OS
Molecular Weight386.49 g/mol
Exact Mass386.16
IUPAC Name2-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
SMILESC=CCn1c(SC(C)c2nc(N)nc(N(C)C)n2)nnc1-c1ccoc1C
InChIInChI=1S/C17H22N8OS/c1-6-8-25-14(12-7-9-26-10(12)2)22-23-17(25)27-11(3)13-19-15(18)21-16(20-13)24(4)5/h6-7,9,11H,1,8H2,2-5H3,(H2,18,19,20,21)
InChIKeyQOIGVJYGPQWDSW-UHFFFAOYSA-N
XLogP2.72
TPSA111.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.72
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-[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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
ethyl (2R)-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 97225861
3-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 60585581
6-[1-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 42893606
N-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51234611
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
3-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 56785084
3-[(3-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19726198
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
3-[(3-bromophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19726284
(1E)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 43036991

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(SC(C)c2nc(N)nc(N(C)C)n2)nnc1-c1ccoc1C.
What is the InChIKey of 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?
The InChIKey is QOIGVJYGPQWDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8OS/c1-6-8-25-14(12-7-9-26-10(12)2)22-23-17(25)27-11(3)13-19-15(18)21-16(20-13)24(4)5/h6-7,9,11H,1,8H2,2-5H3,(H2,18,19,20,21).
What are the key properties of 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?
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 has a molecular weight of 386.49 g/mol, XLogP of 2.72, 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-[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 is sourced from PubChem (CID 46658395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).