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

C19H25ClN6O — CID 19288407

IUPAC3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide
SMILESCc1nn(C)cc1CNC(=O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2
InChIInChI=1S/C19H25ClN6O/c1-12-15(9-25(2)23-12)8-21-16(27)18-4-13-3-14(5-18)7-19(6-13,10-18)26-11-22-17(20)24-26/h9,11,13-14H,3-8,10H2,1-2H3,(H,21,27)
InChIKeyOIJGCYHLSGHYDV-UHFFFAOYSA-N
MW388.90 g/mol
LogP2.59
Rot. Bonds4

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

3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide (PubChem CID 19288407) has the molecular formula C19H25ClN6O and a molecular weight of 388.90 g/mol. Its IUPAC name is 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide
PubChem CID19288407
Molecular FormulaC19H25ClN6O
Molecular Weight388.90 g/mol
Exact Mass388.18
IUPAC Name3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide
SMILESCc1nn(C)cc1CNC(=O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2
InChIInChI=1S/C19H25ClN6O/c1-12-15(9-25(2)23-12)8-21-16(27)18-4-13-3-14(5-18)7-19(6-13,10-18)26-11-22-17(20)24-26/h9,11,13-14H,3-8,10H2,1-2H3,(H,21,27)
InChIKeyOIJGCYHLSGHYDV-UHFFFAOYSA-N
XLogP2.59
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
The IUPAC name of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide (CID 19288407) is 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
The canonical SMILES for 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide is Cc1nn(C)cc1CNC(=O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2.
What is the InChIKey of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
The InChIKey is OIJGCYHLSGHYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O/c1-12-15(9-25(2)23-12)8-21-16(27)18-4-13-3-14(5-18)7-19(6-13,10-18)26-11-22-17(20)24-26/h9,11,13-14H,3-8,10H2,1-2H3,(H,21,27).
What are the key properties of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide has a molecular weight of 388.90 g/mol, XLogP of 2.59, 4 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-[(1,3-dimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 19288407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).