6-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

C13H14FN9S — CID 974762

IUPAC6-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N)nc(CSc2nnnn2-c2ccc(F)cc2)n1
InChIInChI=1S/C13H14FN9S/c1-22(2)12-17-10(16-11(15)18-12)7-24-13-19-20-21-23(13)9-5-3-8(14)4-6-9/h3-6H,7H2,1-2H3,(H2,15,16,17,18)
InChIKeyVCNPCMAGVUNGHH-UHFFFAOYSA-N
MW347.38 g/mol
LogP0.93
Rot. Bonds5

About 6-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

6-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 974762) has the molecular formula C13H14FN9S and a molecular weight of 347.38 g/mol. Its IUPAC name is 6-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID974762
Molecular FormulaC13H14FN9S
Molecular Weight347.38 g/mol
Exact Mass347.11
IUPAC Name6-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N)nc(CSc2nnnn2-c2ccc(F)cc2)n1
InChIInChI=1S/C13H14FN9S/c1-22(2)12-17-10(16-11(15)18-12)7-24-13-19-20-21-23(13)9-5-3-8(14)4-6-9/h3-6H,7H2,1-2H3,(H2,15,16,17,18)
InChIKeyVCNPCMAGVUNGHH-UHFFFAOYSA-N
XLogP0.93
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

N-(4-methylphenyl)-6-{[(1-phenyl-1H-tetrazol-5-yl)thio]methyl}-1,3,5-triazine-2,4-diamine
CID 1300017
2-N-(2-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 2545149
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 2612925
6-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-N-phenyl-1,3,5-triazine-2,4-diamine
CID 1625297
N2-phenyl-6-[[(1-phenyl-5-tetrazolyl)thio]methyl]-1,3,5-triazine-2,4-diamine
CID 1201976
N2,N2-dimethyl-6-[[(1-phenyl-5-tetrazolyl)thio]methyl]-1,3,5-triazine-2,4-diamine
CID 1248117
2-N-(2-methylphenyl)-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 2621245
6-((5-amino-1,3,4-thiadiazol-2-ylthio)methyl)-N2-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 17567779
[4-Ethyl-5-(2-piperidin-1-yl-ethylsulfanyl)-4H-[1,2,4]triazol-3-ylmethyl]-(4-fluoro-phenyl)-amine
CID 645854
6-[[[1-(2,6-dimethylphenyl)-5-tetrazolyl]thio]methyl]-N2,N2-dimethyl-1,3,5-triazine-2,4-diamine
CID 17452347
6-[[[1-(4-chlorophenyl)-5-tetrazolyl]thio]methyl]-N2,N2-dimethyl-1,3,5-triazine-2,4-diamine
CID 17564913
6-(4-Methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-N-phenyl-[1,3,5]triazine-2,4-diamine
CID 690671

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (CID 974762) is 6-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is CN(C)c1nc(N)nc(CSc2nnnn2-c2ccc(F)cc2)n1.
What is the InChIKey of 6-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is VCNPCMAGVUNGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN9S/c1-22(2)12-17-10(16-11(15)18-12)7-24-13-19-20-21-23(13)9-5-3-8(14)4-6-9/h3-6H,7H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 6-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
6-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 347.38 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 974762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).