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

C20H27ClN6O — CID 19282163

IUPAC3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide
SMILESCc1nn(C)c(C)c1CNC(=O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2
InChIInChI=1S/C20H27ClN6O/c1-12-16(13(2)26(3)24-12)9-22-17(28)19-5-14-4-15(6-19)8-20(7-14,10-19)27-11-23-18(21)25-27/h11,14-15H,4-10H2,1-3H3,(H,22,28)
InChIKeyHPRUBEYHELLDOC-UHFFFAOYSA-N
MW402.93 g/mol
LogP2.89
Rot. Bonds4

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

3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide (PubChem CID 19282163) has the molecular formula C20H27ClN6O and a molecular weight of 402.93 g/mol. Its IUPAC name is 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide
PubChem CID19282163
Molecular FormulaC20H27ClN6O
Molecular Weight402.93 g/mol
Exact Mass402.19
IUPAC Name3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide
SMILESCc1nn(C)c(C)c1CNC(=O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2
InChIInChI=1S/C20H27ClN6O/c1-12-16(13(2)26(3)24-12)9-22-17(28)19-5-14-4-15(6-19)8-20(7-14,10-19)27-11-23-18(21)25-27/h11,14-15H,4-10H2,1-3H3,(H,22,28)
InChIKeyHPRUBEYHELLDOC-UHFFFAOYSA-N
XLogP2.89
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 52.89
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-[(1,3,5-trimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
The IUPAC name of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide (CID 19282163) is 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
The canonical SMILES for 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide is Cc1nn(C)c(C)c1CNC(=O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2.
What is the InChIKey of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
The InChIKey is HPRUBEYHELLDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O/c1-12-16(13(2)26(3)24-12)9-22-17(28)19-5-14-4-15(6-19)8-20(7-14,10-19)27-11-23-18(21)25-27/h11,14-15H,4-10H2,1-3H3,(H,22,28).
What are the key properties of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide has a molecular weight of 402.93 g/mol, XLogP of 2.89, 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-[(1,3,5-trimethylpyrazol-4-yl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 19282163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).