2,6-dimethyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]quinoline-4-carboxamide

C22H21N5O — CID 18132304

IUPAC2,6-dimethyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]quinoline-4-carboxamide
SMILESCc1ccc2nc(C)cc(C(=O)NCc3ccc(Cn4cncn4)cc3)c2c1
InChIInChI=1S/C22H21N5O/c1-15-3-8-21-19(9-15)20(10-16(2)26-21)22(28)24-11-17-4-6-18(7-5-17)12-27-14-23-13-25-27/h3-10,13-14H,11-12H2,1-2H3,(H,24,28)
InChIKeyVNJNSWOUSFFFQB-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.42
Rot. Bonds5

About 2,6-dimethyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]quinoline-4-carboxamide

2,6-dimethyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]quinoline-4-carboxamide (PubChem CID 18132304) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 2,6-dimethyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2,6-dimethyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]quinoline-4-carboxamide
PubChem CID18132304
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name2,6-dimethyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]quinoline-4-carboxamide
SMILESCc1ccc2nc(C)cc(C(=O)NCc3ccc(Cn4cncn4)cc3)c2c1
InChIInChI=1S/C22H21N5O/c1-15-3-8-21-19(9-15)20(10-16(2)26-21)22(28)24-11-17-4-6-18(7-5-17)12-27-14-23-13-25-27/h3-10,13-14H,11-12H2,1-2H3,(H,24,28)
InChIKeyVNJNSWOUSFFFQB-UHFFFAOYSA-N
XLogP3.42
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,6-dimethylquinoline-4-carboxamide
CID 37423259
N-[(4-cyanophenyl)methyl]-2,6-dimethylquinoline-4-carboxamide
CID 134035263
2,6-dimethyl-N-[(3-methylphenyl)methyl]quinoline-4-carboxamide
CID 34167121
N-[(4-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46394848
2-(3,4-dimethylphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 18132316
2-hydroxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 18132348
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethylquinoline-4-carboxamide
CID 18076214
5-chloro-2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 18126602
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylquinoline-4-carboxamide
CID 37426486
N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2,6-dimethylquinoline-4-carboxamide
CID 50953394
2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 18132336
2-propan-2-ylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55556512

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]quinoline-4-carboxamide?
The IUPAC name of 2,6-dimethyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]quinoline-4-carboxamide (CID 18132304) is 2,6-dimethyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]quinoline-4-carboxamide.
What is the SMILES notation for 2,6-dimethyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]quinoline-4-carboxamide?
The canonical SMILES for 2,6-dimethyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]quinoline-4-carboxamide is Cc1ccc2nc(C)cc(C(=O)NCc3ccc(Cn4cncn4)cc3)c2c1.
What is the InChIKey of 2,6-dimethyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]quinoline-4-carboxamide?
The InChIKey is VNJNSWOUSFFFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-15-3-8-21-19(9-15)20(10-16(2)26-21)22(28)24-11-17-4-6-18(7-5-17)12-27-14-23-13-25-27/h3-10,13-14H,11-12H2,1-2H3,(H,24,28).
What are the key properties of 2,6-dimethyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]quinoline-4-carboxamide?
2,6-dimethyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]quinoline-4-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 18132304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).