[5-amino-1-(4-chlorophenyl)triazol-4-yl]-(1H-pyrrol-2-yl)methanone

C13H10ClN5O — CID 102480805

IUPAC[5-amino-1-(4-chlorophenyl)triazol-4-yl]-(1H-pyrrol-2-yl)methanone
SMILESNc1c(C(=O)c2ccc[nH]2)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClN5O/c14-8-3-5-9(6-4-8)19-13(15)11(17-18-19)12(20)10-2-1-7-16-10/h1-7,16H,15H2
InChIKeyXBDHGTYILQWRAC-UHFFFAOYSA-N
MW287.71 g/mol
LogP2.06
Rot. Bonds3

About [5-amino-1-(4-chlorophenyl)triazol-4-yl]-(1H-pyrrol-2-yl)methanone

[5-amino-1-(4-chlorophenyl)triazol-4-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 102480805) has the molecular formula C13H10ClN5O and a molecular weight of 287.71 g/mol. Its IUPAC name is [5-amino-1-(4-chlorophenyl)triazol-4-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[5-amino-1-(4-chlorophenyl)triazol-4-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID102480805
Molecular FormulaC13H10ClN5O
Molecular Weight287.71 g/mol
Exact Mass287.06
IUPAC Name[5-amino-1-(4-chlorophenyl)triazol-4-yl]-(1H-pyrrol-2-yl)methanone
SMILESNc1c(C(=O)c2ccc[nH]2)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClN5O/c14-8-3-5-9(6-4-8)19-13(15)11(17-18-19)12(20)10-2-1-7-16-10/h1-7,16H,15H2
InChIKeyXBDHGTYILQWRAC-UHFFFAOYSA-N
XLogP2.06
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-chlorophenyl)triazol-4-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [5-amino-1-(4-chlorophenyl)triazol-4-yl]-(1H-pyrrol-2-yl)methanone (CID 102480805) is [5-amino-1-(4-chlorophenyl)triazol-4-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [5-amino-1-(4-chlorophenyl)triazol-4-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [5-amino-1-(4-chlorophenyl)triazol-4-yl]-(1H-pyrrol-2-yl)methanone is Nc1c(C(=O)c2ccc[nH]2)nnn1-c1ccc(Cl)cc1.
What is the InChIKey of [5-amino-1-(4-chlorophenyl)triazol-4-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is XBDHGTYILQWRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O/c14-8-3-5-9(6-4-8)19-13(15)11(17-18-19)12(20)10-2-1-7-16-10/h1-7,16H,15H2.
What are the key properties of [5-amino-1-(4-chlorophenyl)triazol-4-yl]-(1H-pyrrol-2-yl)methanone?
[5-amino-1-(4-chlorophenyl)triazol-4-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 287.71 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-chlorophenyl)triazol-4-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 102480805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).