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

C18H17FN8S2 — CID 39415790

IUPAC6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCCn1c(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)nnc1-c1cccs1
InChIInChI=1S/C18H17FN8S2/c1-2-27-15(13-4-3-9-28-13)25-26-18(27)29-10-14-22-16(20)24-17(23-14)21-12-7-5-11(19)6-8-12/h3-9H,2,10H2,1H3,(H3,20,21,22,23,24)
InChIKeyYPMSVWXHBRRURU-UHFFFAOYSA-N
MW428.52 g/mol
LogP3.97
Rot. Bonds7

About 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

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 (PubChem CID 39415790) has the molecular formula C18H17FN8S2 and a molecular weight of 428.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID39415790
Molecular FormulaC18H17FN8S2
Molecular Weight428.52 g/mol
Exact Mass428.10
IUPAC Name6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCCn1c(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)nnc1-c1cccs1
InChIInChI=1S/C18H17FN8S2/c1-2-27-15(13-4-3-9-28-13)25-26-18(27)29-10-14-22-16(20)24-17(23-14)21-12-7-5-11(19)6-8-12/h3-9H,2,10H2,1H3,(H3,20,21,22,23,24)
InChIKeyYPMSVWXHBRRURU-UHFFFAOYSA-N
XLogP3.97
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

6-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 9473852
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
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
6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 9381525
6-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 7593816
4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774263
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-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 34780226
2-N-(4-fluorophenyl)-6-[(3-methylquinoxalin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 35502155
3-[(4-fluorophenyl)methylsulfanyl]-4-propyl-5-thiophen-2-yl-1,2,4-triazole
CID 19725635
3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-fluorophenyl)-4-methyl-1,2-oxazole
CID 8750407
6-ethyl-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 142393995

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)nnc1-c1cccs1.
What is the InChIKey of 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?
The InChIKey is YPMSVWXHBRRURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN8S2/c1-2-27-15(13-4-3-9-28-13)25-26-18(27)29-10-14-22-16(20)24-17(23-14)21-12-7-5-11(19)6-8-12/h3-9H,2,10H2,1H3,(H3,20,21,22,23,24).
What are the key properties of 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?
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 has a molecular weight of 428.52 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 39415790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).