(4,5-dichloro-1-methylpyrrol-2-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C14H17Cl2N5O — CID 128969682

IUPAC(4,5-dichloro-1-methylpyrrol-2-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc(C2CCCCN2C(=O)c2cc(Cl)c(Cl)n2C)n[nH]1
InChIInChI=1S/C14H17Cl2N5O/c1-8-17-13(19-18-8)10-5-3-4-6-21(10)14(22)11-7-9(15)12(16)20(11)2/h7,10H,3-6H2,1-2H3,(H,17,18,19)
InChIKeyNJNURKPFTDYPSH-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.13
Rot. Bonds2

About (4,5-dichloro-1-methylpyrrol-2-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

(4,5-dichloro-1-methylpyrrol-2-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 128969682) has the molecular formula C14H17Cl2N5O and a molecular weight of 342.23 g/mol. Its IUPAC name is (4,5-dichloro-1-methylpyrrol-2-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dichloro-1-methylpyrrol-2-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID128969682
Molecular FormulaC14H17Cl2N5O
Molecular Weight342.23 g/mol
Exact Mass341.08
IUPAC Name(4,5-dichloro-1-methylpyrrol-2-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc(C2CCCCN2C(=O)c2cc(Cl)c(Cl)n2C)n[nH]1
InChIInChI=1S/C14H17Cl2N5O/c1-8-17-13(19-18-8)10-5-3-4-6-21(10)14(22)11-7-9(15)12(16)20(11)2/h7,10H,3-6H2,1-2H3,(H,17,18,19)
InChIKeyNJNURKPFTDYPSH-UHFFFAOYSA-N
XLogP3.13
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(1-methyl-5-propan-2-ylpyrazol-3-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 128969748
(5-methyl-1,2-oxazol-3-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 129491287
(3-methylphenyl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 110194764
(4,5-dichloro-1-methylpyrrol-2-yl)-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 56808405
(2-chloro-5-methylsulfanylphenyl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 138049476
1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 43356010
(6-methyl-3-pyridinyl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 129491309
2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 128969706
1,3-benzodioxol-5-yl-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 129491284
(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 129491318
(3-methylbenzotriazol-5-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 129491275
[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 128969712

Frequently Asked Questions

What is the IUPAC name of (4,5-dichloro-1-methylpyrrol-2-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (4,5-dichloro-1-methylpyrrol-2-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 128969682) is (4,5-dichloro-1-methylpyrrol-2-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4,5-dichloro-1-methylpyrrol-2-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4,5-dichloro-1-methylpyrrol-2-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is Cc1nc(C2CCCCN2C(=O)c2cc(Cl)c(Cl)n2C)n[nH]1.
What is the InChIKey of (4,5-dichloro-1-methylpyrrol-2-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is NJNURKPFTDYPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N5O/c1-8-17-13(19-18-8)10-5-3-4-6-21(10)14(22)11-7-9(15)12(16)20(11)2/h7,10H,3-6H2,1-2H3,(H,17,18,19).
What are the key properties of (4,5-dichloro-1-methylpyrrol-2-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
(4,5-dichloro-1-methylpyrrol-2-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 342.23 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dichloro-1-methylpyrrol-2-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 128969682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).