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

C18H23BrN6O — CID 19399614

IUPAC3-(3-bromo-1,2,4-triazol-1-yl)-N-(1,5-dimethylpyrazol-4-yl)adamantane-1-carboxamide
SMILESCc1c(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)cnn1C
InChIInChI=1S/C18H23BrN6O/c1-11-14(8-21-24(11)2)22-15(26)17-4-12-3-13(5-17)7-18(6-12,9-17)25-10-20-16(19)23-25/h8,10,12-13H,3-7,9H2,1-2H3,(H,22,26)
InChIKeyUKDHPHAQSIVCQN-UHFFFAOYSA-N
MW419.33 g/mol
LogP3.02
Rot. Bonds3

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

3-(3-bromo-1,2,4-triazol-1-yl)-N-(1,5-dimethylpyrazol-4-yl)adamantane-1-carboxamide (PubChem CID 19399614) has the molecular formula C18H23BrN6O and a molecular weight of 419.33 g/mol. Its IUPAC name is 3-(3-bromo-1,2,4-triazol-1-yl)-N-(1,5-dimethylpyrazol-4-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-bromo-1,2,4-triazol-1-yl)-N-(1,5-dimethylpyrazol-4-yl)adamantane-1-carboxamide
PubChem CID19399614
Molecular FormulaC18H23BrN6O
Molecular Weight419.33 g/mol
Exact Mass418.11
IUPAC Name3-(3-bromo-1,2,4-triazol-1-yl)-N-(1,5-dimethylpyrazol-4-yl)adamantane-1-carboxamide
SMILESCc1c(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)cnn1C
InChIInChI=1S/C18H23BrN6O/c1-11-14(8-21-24(11)2)22-15(26)17-4-12-3-13(5-17)7-18(6-12,9-17)25-10-20-16(19)23-25/h8,10,12-13H,3-7,9H2,1-2H3,(H,22,26)
InChIKeyUKDHPHAQSIVCQN-UHFFFAOYSA-N
XLogP3.02
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-(1,5-dimethylpyrazol-4-yl)adamantane-1-carboxamide?
The IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-(1,5-dimethylpyrazol-4-yl)adamantane-1-carboxamide (CID 19399614) is 3-(3-bromo-1,2,4-triazol-1-yl)-N-(1,5-dimethylpyrazol-4-yl)adamantane-1-carboxamide.
What is the SMILES notation for 3-(3-bromo-1,2,4-triazol-1-yl)-N-(1,5-dimethylpyrazol-4-yl)adamantane-1-carboxamide?
The canonical SMILES for 3-(3-bromo-1,2,4-triazol-1-yl)-N-(1,5-dimethylpyrazol-4-yl)adamantane-1-carboxamide is Cc1c(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)cnn1C.
What is the InChIKey of 3-(3-bromo-1,2,4-triazol-1-yl)-N-(1,5-dimethylpyrazol-4-yl)adamantane-1-carboxamide?
The InChIKey is UKDHPHAQSIVCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN6O/c1-11-14(8-21-24(11)2)22-15(26)17-4-12-3-13(5-17)7-18(6-12,9-17)25-10-20-16(19)23-25/h8,10,12-13H,3-7,9H2,1-2H3,(H,22,26).
What are the key properties of 3-(3-bromo-1,2,4-triazol-1-yl)-N-(1,5-dimethylpyrazol-4-yl)adamantane-1-carboxamide?
3-(3-bromo-1,2,4-triazol-1-yl)-N-(1,5-dimethylpyrazol-4-yl)adamantane-1-carboxamide has a molecular weight of 419.33 g/mol, XLogP of 3.02, 3 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-(1,5-dimethylpyrazol-4-yl)adamantane-1-carboxamide is sourced from PubChem (CID 19399614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).