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

C14H15FN8S — CID 9473852

IUPAC6-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCCn1cnnc1SCc1nc(N)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C14H15FN8S/c1-2-23-8-17-22-14(23)24-7-11-19-12(16)21-13(20-11)18-10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H3,16,18,19,20,21)
InChIKeyCOVGRJFQOFQJNC-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.24
Rot. Bonds6

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

6-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 9473852) has the molecular formula C14H15FN8S and a molecular weight of 346.40 g/mol. Its IUPAC name is 6-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID9473852
Molecular FormulaC14H15FN8S
Molecular Weight346.40 g/mol
Exact Mass346.11
IUPAC Name6-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCCn1cnnc1SCc1nc(N)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C14H15FN8S/c1-2-23-8-17-22-14(23)24-7-11-19-12(16)21-13(20-11)18-10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H3,16,18,19,20,21)
InChIKeyCOVGRJFQOFQJNC-UHFFFAOYSA-N
XLogP2.24
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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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
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
6-ethyl-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 142393995
2-N-(4-fluorophenyl)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 55443603
6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 27238315
2-N-(4-fluorophenyl)-6-[(3-methylquinoxalin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 35502155
6-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 28566704
3-[3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 31042019
6-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 7633368
6-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 40507353
2-N-(2-methoxyphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 644453
6-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 27238789

Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (CID 9473852) is 6-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is CCn1cnnc1SCc1nc(N)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 6-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is COVGRJFQOFQJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN8S/c1-2-23-8-17-22-14(23)24-7-11-19-12(16)21-13(20-11)18-10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H3,16,18,19,20,21).
What are the key properties of 6-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
6-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 346.40 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 9473852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).