7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine

C13H14ClF3N6 — CID 87223240

IUPAC7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCCC1c2nnc(C)n2-c2cnc(Cl)nc2N1CCC(F)(F)F
InChIInChI=1S/C13H14ClF3N6/c1-3-8-11-21-20-7(2)23(11)9-6-18-12(14)19-10(9)22(8)5-4-13(15,16)17/h6,8H,3-5H2,1-2H3
InChIKeyDQUJUMMDUBRWIN-UHFFFAOYSA-N
MW346.74 g/mol
LogP3.24
Rot. Bonds3

About 7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine

7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 87223240) has the molecular formula C13H14ClF3N6 and a molecular weight of 346.74 g/mol. Its IUPAC name is 7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID87223240
Molecular FormulaC13H14ClF3N6
Molecular Weight346.74 g/mol
Exact Mass346.09
IUPAC Name7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCCC1c2nnc(C)n2-c2cnc(Cl)nc2N1CCC(F)(F)F
InChIInChI=1S/C13H14ClF3N6/c1-3-8-11-21-20-7(2)23(11)9-6-18-12(14)19-10(9)22(8)5-4-13(15,16)17/h6,8H,3-5H2,1-2H3
InChIKeyDQUJUMMDUBRWIN-UHFFFAOYSA-N
XLogP3.24
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4R)-7-chloro-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]cyclobutan-1-one
CID 87914914
7-chloro-4-ethyl-1-methyl-5-(oxan-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87223314
7-[2-(4-fluorophenyl)imidazol-1-yl]-1-methyl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87422911
2-chloro-7-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
CID 123997763
(4R)-5-cyclopentyl-4-ethyl-1-methyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499620
5-cyclobutyl-4-ethyl-1-methyl-7-pyridin-4-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979451
5-(cyclopropylmethyl)-4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499259
(7R)-2-chloro-8-(cyclopropylmethyl)-7-ethyl-5-methyl-7H-pteridin-6-one
CID 58405336
2-[2-(2-chloro-4-fluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
CID 67372164
(4R)-5-cyclopentyl-4-ethyl-7-indol-1-yl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979564
4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1-methyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499320
7-imidazol-1-yl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 123780116

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of 7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 87223240) is 7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for 7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for 7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine is CCC1c2nnc(C)n2-c2cnc(Cl)nc2N1CCC(F)(F)F.
What is the InChIKey of 7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is DQUJUMMDUBRWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N6/c1-3-8-11-21-20-7(2)23(11)9-6-18-12(14)19-10(9)22(8)5-4-13(15,16)17/h6,8H,3-5H2,1-2H3.
What are the key properties of 7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 346.74 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 87223240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).