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

C21H28BrClN6O — CID 19295402

IUPAC3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide
SMILESCc1nn(CCCNC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)c(C)c1Cl
InChIInChI=1S/C21H28BrClN6O/c1-13-17(23)14(2)28(26-13)5-3-4-24-18(30)20-7-15-6-16(8-20)10-21(9-15,11-20)29-12-25-19(22)27-29/h12,15-16H,3-11H2,1-2H3,(H,24,30)
InChIKeyJYCOQYRSAMDQBN-UHFFFAOYSA-N
MW495.85 g/mol
LogP4.01
Rot. Bonds6

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

3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide (PubChem CID 19295402) has the molecular formula C21H28BrClN6O and a molecular weight of 495.85 g/mol. Its IUPAC name is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide
PubChem CID19295402
Molecular FormulaC21H28BrClN6O
Molecular Weight495.85 g/mol
Exact Mass494.12
IUPAC Name3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide
SMILESCc1nn(CCCNC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)c(C)c1Cl
InChIInChI=1S/C21H28BrClN6O/c1-13-17(23)14(2)28(26-13)5-3-4-24-18(30)20-7-15-6-16(8-20)10-21(9-15,11-20)29-12-25-19(22)27-29/h12,15-16H,3-11H2,1-2H3,(H,24,30)
InChIKeyJYCOQYRSAMDQBN-UHFFFAOYSA-N
XLogP4.01
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.85
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide?
The IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide (CID 19295402) is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide?
The canonical SMILES for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide is Cc1nn(CCCNC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)c(C)c1Cl.
What is the InChIKey of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide?
The InChIKey is JYCOQYRSAMDQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrClN6O/c1-13-17(23)14(2)28(26-13)5-3-4-24-18(30)20-7-15-6-16(8-20)10-21(9-15,11-20)29-12-25-19(22)27-29/h12,15-16H,3-11H2,1-2H3,(H,24,30).
What are the key properties of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide?
3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide has a molecular weight of 495.85 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]adamantane-1-carboxamide is sourced from PubChem (CID 19295402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).