(2,4-dichlorophenyl)-[5-(1H-1,2,4-triazol-5-yl)-1H-pyrrol-3-yl]methanone

C13H8Cl2N4O — CID 2764826

IUPAC(2,4-dichlorophenyl)-[5-(1H-1,2,4-triazol-5-yl)-1H-pyrrol-3-yl]methanone
SMILESO=C(c1c[nH]c(-c2ncn[nH]2)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H8Cl2N4O/c14-8-1-2-9(10(15)4-8)12(20)7-3-11(16-5-7)13-17-6-18-19-13/h1-6,16H,(H,17,18,19)
InChIKeyXOKHXJOIILDLQE-UHFFFAOYSA-N
MW307.14 g/mol
LogP3.34
Rot. Bonds3

About (2,4-dichlorophenyl)-[5-(1H-1,2,4-triazol-5-yl)-1H-pyrrol-3-yl]methanone

(2,4-dichlorophenyl)-[5-(1H-1,2,4-triazol-5-yl)-1H-pyrrol-3-yl]methanone (PubChem CID 2764826) has the molecular formula C13H8Cl2N4O and a molecular weight of 307.14 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-[5-(1H-1,2,4-triazol-5-yl)-1H-pyrrol-3-yl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-[5-(1H-1,2,4-triazol-5-yl)-1H-pyrrol-3-yl]methanone
PubChem CID2764826
Molecular FormulaC13H8Cl2N4O
Molecular Weight307.14 g/mol
Exact Mass306.01
IUPAC Name(2,4-dichlorophenyl)-[5-(1H-1,2,4-triazol-5-yl)-1H-pyrrol-3-yl]methanone
SMILESO=C(c1c[nH]c(-c2ncn[nH]2)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H8Cl2N4O/c14-8-1-2-9(10(15)4-8)12(20)7-3-11(16-5-7)13-17-6-18-19-13/h1-6,16H,(H,17,18,19)
InChIKeyXOKHXJOIILDLQE-UHFFFAOYSA-N
XLogP3.34
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-[5-(1H-1,2,4-triazol-5-yl)-1H-pyrrol-3-yl]methanone?
The IUPAC name of (2,4-dichlorophenyl)-[5-(1H-1,2,4-triazol-5-yl)-1H-pyrrol-3-yl]methanone (CID 2764826) is (2,4-dichlorophenyl)-[5-(1H-1,2,4-triazol-5-yl)-1H-pyrrol-3-yl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)-[5-(1H-1,2,4-triazol-5-yl)-1H-pyrrol-3-yl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)-[5-(1H-1,2,4-triazol-5-yl)-1H-pyrrol-3-yl]methanone is O=C(c1c[nH]c(-c2ncn[nH]2)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2,4-dichlorophenyl)-[5-(1H-1,2,4-triazol-5-yl)-1H-pyrrol-3-yl]methanone?
The InChIKey is XOKHXJOIILDLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N4O/c14-8-1-2-9(10(15)4-8)12(20)7-3-11(16-5-7)13-17-6-18-19-13/h1-6,16H,(H,17,18,19).
What are the key properties of (2,4-dichlorophenyl)-[5-(1H-1,2,4-triazol-5-yl)-1H-pyrrol-3-yl]methanone?
(2,4-dichlorophenyl)-[5-(1H-1,2,4-triazol-5-yl)-1H-pyrrol-3-yl]methanone has a molecular weight of 307.14 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)-[5-(1H-1,2,4-triazol-5-yl)-1H-pyrrol-3-yl]methanone is sourced from PubChem (CID 2764826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).