3-(3-chloro-1,2,4-triazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide

C21H29ClN6O — CID 19293643

IUPAC3-(3-chloro-1,2,4-triazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide
SMILESCc1cc(C)n(CCCNC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)n1
InChIInChI=1S/C21H29ClN6O/c1-14-6-15(2)27(25-14)5-3-4-23-18(29)20-8-16-7-17(9-20)11-21(10-16,12-20)28-13-24-19(22)26-28/h6,13,16-17H,3-5,7-12H2,1-2H3,(H,23,29)
InChIKeyJCNCOXPBENWHQM-UHFFFAOYSA-N
MW416.96 g/mol
LogP3.25
Rot. Bonds6

About 3-(3-chloro-1,2,4-triazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide

3-(3-chloro-1,2,4-triazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide (PubChem CID 19293643) has the molecular formula C21H29ClN6O and a molecular weight of 416.96 g/mol. Its IUPAC name is 3-(3-chloro-1,2,4-triazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-1,2,4-triazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide
PubChem CID19293643
Molecular FormulaC21H29ClN6O
Molecular Weight416.96 g/mol
Exact Mass416.21
IUPAC Name3-(3-chloro-1,2,4-triazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide
SMILESCc1cc(C)n(CCCNC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)n1
InChIInChI=1S/C21H29ClN6O/c1-14-6-15(2)27(25-14)5-3-4-23-18(29)20-8-16-7-17(9-20)11-21(10-16,12-20)28-13-24-19(22)26-28/h6,13,16-17H,3-5,7-12H2,1-2H3,(H,23,29)
InChIKeyJCNCOXPBENWHQM-UHFFFAOYSA-N
XLogP3.25
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.96
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide
CID 19295619
3-(3-chloro-1,2,4-triazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide
CID 19295638
3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide
CID 19297721
3-(3-chloro-1,2,4-triazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide
CID 19297740
3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide
CID 19323955
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19323974
3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide
CID 19325919
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19325937
1-methyl-3-propyl-N-[3-(1H-1,2,4-triazol-1-yl)-1-adamantyl]-1H-pyrazole-5-carboxamide
CID 50956261
3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide
CID 19281946
3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide
CID 19282145
3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide
CID 19282163

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide?
The IUPAC name of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide (CID 19293643) is 3-(3-chloro-1,2,4-triazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-(3-chloro-1,2,4-triazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide?
The canonical SMILES for 3-(3-chloro-1,2,4-triazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide is Cc1cc(C)n(CCCNC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)n1.
What is the InChIKey of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide?
The InChIKey is JCNCOXPBENWHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6O/c1-14-6-15(2)27(25-14)5-3-4-23-18(29)20-8-16-7-17(9-20)11-21(10-16,12-20)28-13-24-19(22)26-28/h6,13,16-17H,3-5,7-12H2,1-2H3,(H,23,29).
What are the key properties of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide?
3-(3-chloro-1,2,4-triazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide has a molecular weight of 416.96 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1,2,4-triazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide is sourced from PubChem (CID 19293643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).