5-N-(3,5-dichlorophenyl)-3-N-piperidin-4-yl-1H-1,2,4-triazole-3,5-diamine;2,2,2-trifluoroacetic acid

C15H17Cl2F3N6O2 — CID 90391158

IUPAC5-N-(3,5-dichlorophenyl)-3-N-piperidin-4-yl-1H-1,2,4-triazole-3,5-diamine;2,2,2-trifluoroacetic acid
SMILESClc1cc(Cl)cc(Nc2nc(NC3CCNCC3)n[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16Cl2N6.C2HF3O2/c14-8-5-9(15)7-11(6-8)18-13-19-12(20-21-13)17-10-1-3-16-4-2-10;3-2(4,5)1(6)7/h5-7,10,16H,1-4H2,(H3,17,18,19,20,21);(H,6,7)
InChIKeyLENSLPFTXIHECY-UHFFFAOYSA-N
MW441.24 g/mol
LogP3.65
Rot. Bonds4

About 5-N-(3,5-dichlorophenyl)-3-N-piperidin-4-yl-1H-1,2,4-triazole-3,5-diamine;2,2,2-trifluoroacetic acid

5-N-(3,5-dichlorophenyl)-3-N-piperidin-4-yl-1H-1,2,4-triazole-3,5-diamine;2,2,2-trifluoroacetic acid (PubChem CID 90391158) has the molecular formula C15H17Cl2F3N6O2 and a molecular weight of 441.24 g/mol. Its IUPAC name is 5-N-(3,5-dichlorophenyl)-3-N-piperidin-4-yl-1H-1,2,4-triazole-3,5-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-N-(3,5-dichlorophenyl)-3-N-piperidin-4-yl-1H-1,2,4-triazole-3,5-diamine;2,2,2-trifluoroacetic acid
PubChem CID90391158
Molecular FormulaC15H17Cl2F3N6O2
Molecular Weight441.24 g/mol
Exact Mass440.07
IUPAC Name5-N-(3,5-dichlorophenyl)-3-N-piperidin-4-yl-1H-1,2,4-triazole-3,5-diamine;2,2,2-trifluoroacetic acid
SMILESClc1cc(Cl)cc(Nc2nc(NC3CCNCC3)n[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16Cl2N6.C2HF3O2/c14-8-5-9(15)7-11(6-8)18-13-19-12(20-21-13)17-10-1-3-16-4-2-10;3-2(4,5)1(6)7/h5-7,10,16H,1-4H2,(H3,17,18,19,20,21);(H,6,7)
InChIKeyLENSLPFTXIHECY-UHFFFAOYSA-N
XLogP3.65
TPSA114.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.24
LogP ≤ 53.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 5-N-(3,5-dichlorophenyl)-3-N-piperidin-4-yl-1H-1,2,4-triazole-3,5-diamine;2,2,2-trifluoroacetic acid 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

Tert-butyl 4-(3-(3,5-dichlorophenylamino)-1H-1,2,4-triazol-5-ylamino)piperidine-1-carboxylate
CID 78318172
N*3*-(3,5-Dichloro-phenyl)-N*5*-(1-methanesulfonyl-piperidin-4-yl)-1H-[1,2,4]triazole-3,5-diamine
CID 78318171
5-N-(3,5-dichlorophenyl)-3-N-piperidin-4-yl-1H-1,2,4-triazole-3,5-diamine
CID 78318173
1-{4-[5-(3,5-Dichloro-phenylamino)-2H-[1,2,4]triazol-3-ylamino]-piperidin-1-yl}-ethanone
CID 78318174
(3,5-Dichloro-4-fluoro-phenyl)-(5-morpholin-4-yl-1H-[1,2,4]triazol-3-yl)-amine
CID 86295424
tert-butyl [4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl] carbonate
CID 126740892
4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylic acid
CID 141409262

Frequently Asked Questions

What is the IUPAC name of 5-N-(3,5-dichlorophenyl)-3-N-piperidin-4-yl-1H-1,2,4-triazole-3,5-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-N-(3,5-dichlorophenyl)-3-N-piperidin-4-yl-1H-1,2,4-triazole-3,5-diamine;2,2,2-trifluoroacetic acid (CID 90391158) is 5-N-(3,5-dichlorophenyl)-3-N-piperidin-4-yl-1H-1,2,4-triazole-3,5-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-N-(3,5-dichlorophenyl)-3-N-piperidin-4-yl-1H-1,2,4-triazole-3,5-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-N-(3,5-dichlorophenyl)-3-N-piperidin-4-yl-1H-1,2,4-triazole-3,5-diamine;2,2,2-trifluoroacetic acid is Clc1cc(Cl)cc(Nc2nc(NC3CCNCC3)n[nH]2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-N-(3,5-dichlorophenyl)-3-N-piperidin-4-yl-1H-1,2,4-triazole-3,5-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is LENSLPFTXIHECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N6.C2HF3O2/c14-8-5-9(15)7-11(6-8)18-13-19-12(20-21-13)17-10-1-3-16-4-2-10;3-2(4,5)1(6)7/h5-7,10,16H,1-4H2,(H3,17,18,19,20,21);(H,6,7).
What are the key properties of 5-N-(3,5-dichlorophenyl)-3-N-piperidin-4-yl-1H-1,2,4-triazole-3,5-diamine;2,2,2-trifluoroacetic acid?
5-N-(3,5-dichlorophenyl)-3-N-piperidin-4-yl-1H-1,2,4-triazole-3,5-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 441.24 g/mol, XLogP of 3.65, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3,5-dichlorophenyl)-3-N-piperidin-4-yl-1H-1,2,4-triazole-3,5-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90391158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).