N-propyl-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide

C21H24F3N7O2S — CID 161084705

IUPACN-propyl-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCNC(=O)c1nnc(CCCCn2cc(C(=O)NCc3cccc(C(F)(F)F)c3)nn2)s1
InChIInChI=1S/C21H24F3N7O2S/c1-2-9-25-19(33)20-29-28-17(34-20)8-3-4-10-31-13-16(27-30-31)18(32)26-12-14-6-5-7-15(11-14)21(22,23)24/h5-7,11,13H,2-4,8-10,12H2,1H3,(H,25,33)(H,26,32)
InChIKeySVHXARQDHVJBCV-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.24
Rot. Bonds11

About N-propyl-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide

N-propyl-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 161084705) has the molecular formula C21H24F3N7O2S and a molecular weight of 495.53 g/mol. Its IUPAC name is N-propyl-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-propyl-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID161084705
Molecular FormulaC21H24F3N7O2S
Molecular Weight495.53 g/mol
Exact Mass495.17
IUPAC NameN-propyl-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCNC(=O)c1nnc(CCCCn2cc(C(=O)NCc3cccc(C(F)(F)F)c3)nn2)s1
InChIInChI=1S/C21H24F3N7O2S/c1-2-9-25-19(33)20-29-28-17(34-20)8-3-4-10-31-13-16(27-30-31)18(32)26-12-14-6-5-7-15(11-14)21(22,23)24/h5-7,11,13H,2-4,8-10,12H2,1H3,(H,25,33)(H,26,32)
InChIKeySVHXARQDHVJBCV-UHFFFAOYSA-N
XLogP3.24
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-propyl-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide 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

5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 118653268
5-[4-[4-(benzylcarbamoyl)triazol-1-yl]butyl]-N-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide;5-[4-[4-(benzylcarbamoyl)triazol-1-yl]butyl]-N-propyl-1,3,4-thiadiazole-2-carboxamide;5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-propan-2-yl-1,3,4-thiadiazole-2-carboxamide;5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide;N-(2-methylpropyl)-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-propyl-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
CID 157489921
N-[(1-acetylazetidin-3-yl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
CID 146527233
3-[[[5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carbonyl]amino]methyl]azetidine-1-carboxylic acid
CID 118640306
1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 139461003
N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
CID 154982576
5-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide
CID 144992881
5-[3-fluoro-4-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 118640453
5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 118640459
1-[2-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 112819484
N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 146527466
5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 118640468

Frequently Asked Questions

What is the IUPAC name of N-propyl-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-propyl-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (CID 161084705) is N-propyl-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-propyl-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-propyl-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is CCCNC(=O)c1nnc(CCCCn2cc(C(=O)NCc3cccc(C(F)(F)F)c3)nn2)s1.
What is the InChIKey of N-propyl-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is SVHXARQDHVJBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O2S/c1-2-9-25-19(33)20-29-28-17(34-20)8-3-4-10-31-13-16(27-30-31)18(32)26-12-14-6-5-7-15(11-14)21(22,23)24/h5-7,11,13H,2-4,8-10,12H2,1H3,(H,25,33)(H,26,32).
What are the key properties of N-propyl-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
N-propyl-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 3.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 161084705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).