7-chloro-1-methyl-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine

C13H14ClF3N6 — CID 87223324

IUPAC7-chloro-1-methyl-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCc1nnc2n1-c1cnc(Cl)nc1N(C(C)C)C2CC(F)(F)F
InChIInChI=1S/C13H14ClF3N6/c1-6(2)22-8(4-13(15,16)17)11-21-20-7(3)23(11)9-5-18-12(14)19-10(9)22/h5-6,8H,4H2,1-3H3
InChIKeyRBEICMUZGSPWOJ-UHFFFAOYSA-N
MW346.74 g/mol
LogP3.24
Rot. Bonds2

About 7-chloro-1-methyl-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine

7-chloro-1-methyl-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 87223324) has the molecular formula C13H14ClF3N6 and a molecular weight of 346.74 g/mol. Its IUPAC name is 7-chloro-1-methyl-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name7-chloro-1-methyl-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID87223324
Molecular FormulaC13H14ClF3N6
Molecular Weight346.74 g/mol
Exact Mass346.09
IUPAC Name7-chloro-1-methyl-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCc1nnc2n1-c1cnc(Cl)nc1N(C(C)C)C2CC(F)(F)F
InChIInChI=1S/C13H14ClF3N6/c1-6(2)22-8(4-13(15,16)17)11-21-20-7(3)23(11)9-5-18-12(14)19-10(9)22/h5-6,8H,4H2,1-3H3
InChIKeyRBEICMUZGSPWOJ-UHFFFAOYSA-N
XLogP3.24
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of 7-chloro-1-methyl-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 87223324) is 7-chloro-1-methyl-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for 7-chloro-1-methyl-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for 7-chloro-1-methyl-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine is Cc1nnc2n1-c1cnc(Cl)nc1N(C(C)C)C2CC(F)(F)F.
What is the InChIKey of 7-chloro-1-methyl-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is RBEICMUZGSPWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N6/c1-6(2)22-8(4-13(15,16)17)11-21-20-7(3)23(11)9-5-18-12(14)19-10(9)22/h5-6,8H,4H2,1-3H3.
What are the key properties of 7-chloro-1-methyl-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
7-chloro-1-methyl-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 346.74 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-methyl-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 87223324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).