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

C18H16FN9S — CID 7633368

IUPAC6-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CSc3nnnn3-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C18H16FN9S/c1-11-5-7-13(8-6-11)21-17-23-15(22-16(20)24-17)10-29-18-25-26-27-28(18)14-4-2-3-12(19)9-14/h2-9H,10H2,1H3,(H3,20,21,22,23,24)
InChIKeyKZJYWTADUSWIAZ-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.91
Rot. Bonds6

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

6-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 7633368) has the molecular formula C18H16FN9S and a molecular weight of 409.45 g/mol. Its IUPAC name is 6-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID7633368
Molecular FormulaC18H16FN9S
Molecular Weight409.45 g/mol
Exact Mass409.12
IUPAC Name6-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CSc3nnnn3-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C18H16FN9S/c1-11-5-7-13(8-6-11)21-17-23-15(22-16(20)24-17)10-29-18-25-26-27-28(18)14-4-2-3-12(19)9-14/h2-9H,10H2,1H3,(H3,20,21,22,23,24)
InChIKeyKZJYWTADUSWIAZ-UHFFFAOYSA-N
XLogP2.91
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 9381525
2-N-(4-methylphenyl)-6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 41061345
6-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 27241022
1-(3-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)tetrazole
CID 7801928
6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 7631440
2-N-(2-ethylphenyl)-6-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 2457054
5-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-1-(3-fluorophenyl)tetrazole
CID 24577904
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
2-N-(4-methylphenyl)-6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 8025742
6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 86907437
2-N-(4-fluorophenyl)-6-[(3-methylquinoxalin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 35502155
6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 46639132

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 7633368) is 6-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(N)nc(CSc3nnnn3-c3cccc(F)c3)n2)cc1.
What is the InChIKey of 6-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is KZJYWTADUSWIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN9S/c1-11-5-7-13(8-6-11)21-17-23-15(22-16(20)24-17)10-29-18-25-26-27-28(18)14-4-2-3-12(19)9-14/h2-9H,10H2,1H3,(H3,20,21,22,23,24).
What are the key properties of 6-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 409.45 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 7633368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).