N-[1-[(dimethylamino)methyl]cyclobutyl]-1-(4-methylphenyl)triazole-4-carboxamide

C17H23N5O — CID 100692044

IUPACN-[1-[(dimethylamino)methyl]cyclobutyl]-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)NC3(CN(C)C)CCC3)nn2)cc1
InChIInChI=1S/C17H23N5O/c1-13-5-7-14(8-6-13)22-11-15(19-20-22)16(23)18-17(9-4-10-17)12-21(2)3/h5-8,11H,4,9-10,12H2,1-3H3,(H,18,23)
InChIKeyAKZKCODHOJNQHK-UHFFFAOYSA-N
MW313.41 g/mol
LogP1.79
Rot. Bonds5

About N-[1-[(dimethylamino)methyl]cyclobutyl]-1-(4-methylphenyl)triazole-4-carboxamide

N-[1-[(dimethylamino)methyl]cyclobutyl]-1-(4-methylphenyl)triazole-4-carboxamide (PubChem CID 100692044) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is N-[1-[(dimethylamino)methyl]cyclobutyl]-1-(4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(dimethylamino)methyl]cyclobutyl]-1-(4-methylphenyl)triazole-4-carboxamide
PubChem CID100692044
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC NameN-[1-[(dimethylamino)methyl]cyclobutyl]-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)NC3(CN(C)C)CCC3)nn2)cc1
InChIInChI=1S/C17H23N5O/c1-13-5-7-14(8-6-13)22-11-15(19-20-22)16(23)18-17(9-4-10-17)12-21(2)3/h5-8,11H,4,9-10,12H2,1-3H3,(H,18,23)
InChIKeyAKZKCODHOJNQHK-UHFFFAOYSA-N
XLogP1.79
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(dimethylamino)methyl]cyclobutyl]-1-(4-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-[1-[(dimethylamino)methyl]cyclobutyl]-1-(4-methylphenyl)triazole-4-carboxamide (CID 100692044) is N-[1-[(dimethylamino)methyl]cyclobutyl]-1-(4-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[1-[(dimethylamino)methyl]cyclobutyl]-1-(4-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-[1-[(dimethylamino)methyl]cyclobutyl]-1-(4-methylphenyl)triazole-4-carboxamide is Cc1ccc(-n2cc(C(=O)NC3(CN(C)C)CCC3)nn2)cc1.
What is the InChIKey of N-[1-[(dimethylamino)methyl]cyclobutyl]-1-(4-methylphenyl)triazole-4-carboxamide?
The InChIKey is AKZKCODHOJNQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-13-5-7-14(8-6-13)22-11-15(19-20-22)16(23)18-17(9-4-10-17)12-21(2)3/h5-8,11H,4,9-10,12H2,1-3H3,(H,18,23).
What are the key properties of N-[1-[(dimethylamino)methyl]cyclobutyl]-1-(4-methylphenyl)triazole-4-carboxamide?
N-[1-[(dimethylamino)methyl]cyclobutyl]-1-(4-methylphenyl)triazole-4-carboxamide has a molecular weight of 313.41 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(dimethylamino)methyl]cyclobutyl]-1-(4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 100692044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).