7-[4-(3,4-dichlorophenyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C17H15Cl2F3N6 — CID 75401512

IUPAC7-[4-(3,4-dichlorophenyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)(F)c1cc(N2CCCN(c3ccc(Cl)c(Cl)c3)CC2)n2ncnc2n1
InChIInChI=1S/C17H15Cl2F3N6/c18-12-3-2-11(8-13(12)19)26-4-1-5-27(7-6-26)15-9-14(17(20,21)22)25-16-23-10-24-28(15)16/h2-3,8-10H,1,4-7H2
InChIKeyWPJYTYZTIQRZQN-UHFFFAOYSA-N
MW431.25 g/mol
LogP4.17
Rot. Bonds2

About 7-[4-(3,4-dichlorophenyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-[4-(3,4-dichlorophenyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 75401512) has the molecular formula C17H15Cl2F3N6 and a molecular weight of 431.25 g/mol. Its IUPAC name is 7-[4-(3,4-dichlorophenyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-(3,4-dichlorophenyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID75401512
Molecular FormulaC17H15Cl2F3N6
Molecular Weight431.25 g/mol
Exact Mass430.07
IUPAC Name7-[4-(3,4-dichlorophenyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)(F)c1cc(N2CCCN(c3ccc(Cl)c(Cl)c3)CC2)n2ncnc2n1
InChIInChI=1S/C17H15Cl2F3N6/c18-12-3-2-11(8-13(12)19)26-4-1-5-27(7-6-26)15-9-14(17(20,21)22)25-16-23-10-24-28(15)16/h2-3,8-10H,1,4-7H2
InChIKeyWPJYTYZTIQRZQN-UHFFFAOYSA-N
XLogP4.17
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.25
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[4-(3,4-dichlorophenyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine 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

[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]methanol
CID 56814951
7-[4-(2-chlorophenyl)-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 122154137
ethane;5-methyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 145341902
7-[4-(4-fluorophenoxy)piperidin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 133316057
benzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
CID 133397603
5-(trifluoromethyl)-7-[3-[(3R)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]pyrazol-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 98362552
3-methyl-8-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 127742253
7-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 133299614
7-(azepan-1-yl)-5-chloro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 102918340
5-ethyl-7-[4-(4-fluorophenyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 50820542
7-(3-ethoxypiperidin-1-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 133274321
1-(2-methoxyethyl)-4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-2-one
CID 154736285

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,4-dichlorophenyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-(3,4-dichlorophenyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 75401512) is 7-[4-(3,4-dichlorophenyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-(3,4-dichlorophenyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-(3,4-dichlorophenyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is FC(F)(F)c1cc(N2CCCN(c3ccc(Cl)c(Cl)c3)CC2)n2ncnc2n1.
What is the InChIKey of 7-[4-(3,4-dichlorophenyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is WPJYTYZTIQRZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F3N6/c18-12-3-2-11(8-13(12)19)26-4-1-5-27(7-6-26)15-9-14(17(20,21)22)25-16-23-10-24-28(15)16/h2-3,8-10H,1,4-7H2.
What are the key properties of 7-[4-(3,4-dichlorophenyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[4-(3,4-dichlorophenyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 431.25 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3,4-dichlorophenyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 75401512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).