(5-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone

C21H25N5O — CID 42922929

IUPAC(5-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
SMILESCc1nn(-c2ccccc2)nc1C(=O)N1CCCCCC1c1cccn1C
InChIInChI=1S/C21H25N5O/c1-16-20(23-26(22-16)17-10-5-3-6-11-17)21(27)25-15-8-4-7-12-19(25)18-13-9-14-24(18)2/h3,5-6,9-11,13-14,19H,4,7-8,12,15H2,1-2H3
InChIKeyKZDHMLKNMBRQPL-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.67
Rot. Bonds3

About (5-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone

(5-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone (PubChem CID 42922929) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is (5-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
PubChem CID42922929
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name(5-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
SMILESCc1nn(-c2ccccc2)nc1C(=O)N1CCCCCC1c1cccn1C
InChIInChI=1S/C21H25N5O/c1-16-20(23-26(22-16)17-10-5-3-6-11-17)21(27)25-15-8-4-7-12-19(25)18-13-9-14-24(18)2/h3,5-6,9-11,13-14,19H,4,7-8,12,15H2,1-2H3
InChIKeyKZDHMLKNMBRQPL-UHFFFAOYSA-N
XLogP3.67
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 99697978
cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
(5-methyl-2-phenyltriazol-4-yl)-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95307308
[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone
CID 51727015
2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide
CID 96556355
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 112810410
(5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one
CID 95134113
[5-methyl-2-(4-methylphenyl)triazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 94862004
(2,6-dimethylquinolin-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 24685120
(1-benzylpyrazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 24653748
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(5-methyl-2-phenyltriazol-4-yl)methanone
CID 56821404
(5-cyclopropyl-1,2-oxazol-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 24685159

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
The IUPAC name of (5-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone (CID 42922929) is (5-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone.
What is the SMILES notation for (5-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
The canonical SMILES for (5-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone is Cc1nn(-c2ccccc2)nc1C(=O)N1CCCCCC1c1cccn1C.
What is the InChIKey of (5-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
The InChIKey is KZDHMLKNMBRQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-16-20(23-26(22-16)17-10-5-3-6-11-17)21(27)25-15-8-4-7-12-19(25)18-13-9-14-24(18)2/h3,5-6,9-11,13-14,19H,4,7-8,12,15H2,1-2H3.
What are the key properties of (5-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
(5-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone has a molecular weight of 363.47 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone is sourced from PubChem (CID 42922929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).