3-(2-chlorophenyl)-N-[4-(trifluoromethylsulfonyl)phenyl]triazolo[4,5-d]pyrimidin-7-amine

C17H10ClF3N6O2S — CID 58949662

IUPAC3-(2-chlorophenyl)-N-[4-(trifluoromethylsulfonyl)phenyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESO=S(=O)(c1ccc(Nc2ncnc3c2nnn3-c2ccccc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C17H10ClF3N6O2S/c18-12-3-1-2-4-13(12)27-16-14(25-26-27)15(22-9-23-16)24-10-5-7-11(8-6-10)30(28,29)17(19,20)21/h1-9H,(H,22,23,24)
InChIKeyFLVPOPATHXPXBF-UHFFFAOYSA-N
MW454.82 g/mol
LogP3.90
Rot. Bonds4

About 3-(2-chlorophenyl)-N-[4-(trifluoromethylsulfonyl)phenyl]triazolo[4,5-d]pyrimidin-7-amine

3-(2-chlorophenyl)-N-[4-(trifluoromethylsulfonyl)phenyl]triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 58949662) has the molecular formula C17H10ClF3N6O2S and a molecular weight of 454.82 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[4-(trifluoromethylsulfonyl)phenyl]triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[4-(trifluoromethylsulfonyl)phenyl]triazolo[4,5-d]pyrimidin-7-amine
PubChem CID58949662
Molecular FormulaC17H10ClF3N6O2S
Molecular Weight454.82 g/mol
Exact Mass454.02
IUPAC Name3-(2-chlorophenyl)-N-[4-(trifluoromethylsulfonyl)phenyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESO=S(=O)(c1ccc(Nc2ncnc3c2nnn3-c2ccccc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C17H10ClF3N6O2S/c18-12-3-1-2-4-13(12)27-16-14(25-26-27)15(22-9-23-16)24-10-5-7-11(8-6-10)30(28,29)17(19,20)21/h1-9H,(H,22,23,24)
InChIKeyFLVPOPATHXPXBF-UHFFFAOYSA-N
XLogP3.90
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.82
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N,3-diphenyltriazolo[4,5-d]pyrimidin-7-amine
CID 12587858
9-(2-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]purin-6-amine
CID 11246262
1-(2-chlorophenyl)-5-methyl-N-(4-sulfamoylphenyl)triazole-4-carboxamide
CID 6493785
5-(2-chlorophenyl)-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 87780941
4-N-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1-N-phenylbenzene-1,4-diamine
CID 7584537
N-(2-chlorophenyl)-3-methyltriazolo[4,5-d]pyrimidin-7-amine
CID 7688242
3-methyl-N-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-amine
CID 7659052
N-[4-[(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]acetamide
CID 7584534
3-benzyl-N-(4-propan-2-ylphenyl)triazolo[4,5-d]pyrimidin-7-amine
CID 3228212
1-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 11247815
1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea
CID 19433219
2-N-(2,6-dichlorophenyl)-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 44569894

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[4-(trifluoromethylsulfonyl)phenyl]triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-(2-chlorophenyl)-N-[4-(trifluoromethylsulfonyl)phenyl]triazolo[4,5-d]pyrimidin-7-amine (CID 58949662) is 3-(2-chlorophenyl)-N-[4-(trifluoromethylsulfonyl)phenyl]triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[4-(trifluoromethylsulfonyl)phenyl]triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-(2-chlorophenyl)-N-[4-(trifluoromethylsulfonyl)phenyl]triazolo[4,5-d]pyrimidin-7-amine is O=S(=O)(c1ccc(Nc2ncnc3c2nnn3-c2ccccc2Cl)cc1)C(F)(F)F.
What is the InChIKey of 3-(2-chlorophenyl)-N-[4-(trifluoromethylsulfonyl)phenyl]triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is FLVPOPATHXPXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N6O2S/c18-12-3-1-2-4-13(12)27-16-14(25-26-27)15(22-9-23-16)24-10-5-7-11(8-6-10)30(28,29)17(19,20)21/h1-9H,(H,22,23,24).
What are the key properties of 3-(2-chlorophenyl)-N-[4-(trifluoromethylsulfonyl)phenyl]triazolo[4,5-d]pyrimidin-7-amine?
3-(2-chlorophenyl)-N-[4-(trifluoromethylsulfonyl)phenyl]triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 454.82 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[4-(trifluoromethylsulfonyl)phenyl]triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 58949662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).