[4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] formate

C8H7ClN4O3 — CID 135179718

IUPAC[4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] formate
SMILESCC1=C(Cl)C(=O)N(c2ncn[nH]2)C1OC=O
InChIInChI=1S/C8H7ClN4O3/c1-4-5(9)6(15)13(7(4)16-3-14)8-10-2-11-12-8/h2-3,7H,1H3,(H,10,11,12)
InChIKeyKARHZDWEQSQLJR-UHFFFAOYSA-N
MW242.62 g/mol
LogP0.16
Rot. Bonds3

About [4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] formate

[4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] formate (PubChem CID 135179718) has the molecular formula C8H7ClN4O3 and a molecular weight of 242.62 g/mol. Its IUPAC name is [4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] formate.

Molecular Properties

Compound Name[4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] formate
PubChem CID135179718
Molecular FormulaC8H7ClN4O3
Molecular Weight242.62 g/mol
Exact Mass242.02
IUPAC Name[4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] formate
SMILESCC1=C(Cl)C(=O)N(c2ncn[nH]2)C1OC=O
InChIInChI=1S/C8H7ClN4O3/c1-4-5(9)6(15)13(7(4)16-3-14)8-10-2-11-12-8/h2-3,7H,1H3,(H,10,11,12)
InChIKeyKARHZDWEQSQLJR-UHFFFAOYSA-N
XLogP0.16
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.62
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] formate?
The IUPAC name of [4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] formate (CID 135179718) is [4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] formate.
What is the SMILES notation for [4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] formate?
The canonical SMILES for [4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] formate is CC1=C(Cl)C(=O)N(c2ncn[nH]2)C1OC=O.
What is the InChIKey of [4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] formate?
The InChIKey is KARHZDWEQSQLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O3/c1-4-5(9)6(15)13(7(4)16-3-14)8-10-2-11-12-8/h2-3,7H,1H3,(H,10,11,12).
What are the key properties of [4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] formate?
[4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] formate has a molecular weight of 242.62 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] formate is sourced from PubChem (CID 135179718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).