4-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

C13H16ClN5O2 — CID 122158678

IUPAC4-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCn1cc(Cl)cc1C(=O)N1CCC(n2cn[nH]c2=O)CC1
InChIInChI=1S/C13H16ClN5O2/c1-17-7-9(14)6-11(17)12(20)18-4-2-10(3-5-18)19-8-15-16-13(19)21/h6-8,10H,2-5H2,1H3,(H,16,21)
InChIKeyUAUZZIJIWDOAFM-UHFFFAOYSA-N
MW309.76 g/mol
LogP1.04
Rot. Bonds2

About 4-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

4-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 122158678) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is 4-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID122158678
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name4-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCn1cc(Cl)cc1C(=O)N1CCC(n2cn[nH]c2=O)CC1
InChIInChI=1S/C13H16ClN5O2/c1-17-7-9(14)6-11(17)12(20)18-4-2-10(3-5-18)19-8-15-16-13(19)21/h6-8,10H,2-5H2,1H3,(H,16,21)
InChIKeyUAUZZIJIWDOAFM-UHFFFAOYSA-N
XLogP1.04
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 122158678) is 4-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is Cn1cc(Cl)cc1C(=O)N1CCC(n2cn[nH]c2=O)CC1.
What is the InChIKey of 4-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is UAUZZIJIWDOAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-17-7-9(14)6-11(17)12(20)18-4-2-10(3-5-18)19-8-15-16-13(19)21/h6-8,10H,2-5H2,1H3,(H,16,21).
What are the key properties of 4-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 309.76 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 122158678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).