1-acetyl-3-[3-(1H-1,2,4-triazol-5-yl)anilino]-2H-pyrrol-5-one

C14H13N5O2 — CID 91822536

IUPAC1-acetyl-3-[3-(1H-1,2,4-triazol-5-yl)anilino]-2H-pyrrol-5-one
SMILESCC(=O)N1CC(Nc2cccc(-c3ncn[nH]3)c2)=CC1=O
InChIInChI=1S/C14H13N5O2/c1-9(20)19-7-12(6-13(19)21)17-11-4-2-3-10(5-11)14-15-8-16-18-14/h2-6,8,17H,7H2,1H3,(H,15,16,18)
InChIKeyMQTSOQMAMAOURO-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.16
Rot. Bonds3

About 1-acetyl-3-[3-(1H-1,2,4-triazol-5-yl)anilino]-2H-pyrrol-5-one

1-acetyl-3-[3-(1H-1,2,4-triazol-5-yl)anilino]-2H-pyrrol-5-one (PubChem CID 91822536) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 1-acetyl-3-[3-(1H-1,2,4-triazol-5-yl)anilino]-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-acetyl-3-[3-(1H-1,2,4-triazol-5-yl)anilino]-2H-pyrrol-5-one
PubChem CID91822536
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name1-acetyl-3-[3-(1H-1,2,4-triazol-5-yl)anilino]-2H-pyrrol-5-one
SMILESCC(=O)N1CC(Nc2cccc(-c3ncn[nH]3)c2)=CC1=O
InChIInChI=1S/C14H13N5O2/c1-9(20)19-7-12(6-13(19)21)17-11-4-2-3-10(5-11)14-15-8-16-18-14/h2-6,8,17H,7H2,1H3,(H,15,16,18)
InChIKeyMQTSOQMAMAOURO-UHFFFAOYSA-N
XLogP1.16
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-[3-(1H-1,2,4-triazol-5-yl)anilino]-2H-pyrrol-5-one?
The IUPAC name of 1-acetyl-3-[3-(1H-1,2,4-triazol-5-yl)anilino]-2H-pyrrol-5-one (CID 91822536) is 1-acetyl-3-[3-(1H-1,2,4-triazol-5-yl)anilino]-2H-pyrrol-5-one.
What is the SMILES notation for 1-acetyl-3-[3-(1H-1,2,4-triazol-5-yl)anilino]-2H-pyrrol-5-one?
The canonical SMILES for 1-acetyl-3-[3-(1H-1,2,4-triazol-5-yl)anilino]-2H-pyrrol-5-one is CC(=O)N1CC(Nc2cccc(-c3ncn[nH]3)c2)=CC1=O.
What is the InChIKey of 1-acetyl-3-[3-(1H-1,2,4-triazol-5-yl)anilino]-2H-pyrrol-5-one?
The InChIKey is MQTSOQMAMAOURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-9(20)19-7-12(6-13(19)21)17-11-4-2-3-10(5-11)14-15-8-16-18-14/h2-6,8,17H,7H2,1H3,(H,15,16,18).
What are the key properties of 1-acetyl-3-[3-(1H-1,2,4-triazol-5-yl)anilino]-2H-pyrrol-5-one?
1-acetyl-3-[3-(1H-1,2,4-triazol-5-yl)anilino]-2H-pyrrol-5-one has a molecular weight of 283.29 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-[3-(1H-1,2,4-triazol-5-yl)anilino]-2H-pyrrol-5-one is sourced from PubChem (CID 91822536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).