3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one

C13H16ClN5O2 — CID 136539667

IUPAC3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCn1cc(Cl)cc1C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C13H16ClN5O2/c1-18-7-9(14)6-10(18)12(20)19-4-2-8(3-5-19)11-15-13(21)17-16-11/h6-8H,2-5H2,1H3,(H2,15,16,17,21)
InChIKeyLHBALMKTWYOVRB-UHFFFAOYSA-N
MW309.76 g/mol
LogP1.11
Rot. Bonds2

About 3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136539667) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is 3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136539667
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCn1cc(Cl)cc1C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C13H16ClN5O2/c1-18-7-9(14)6-10(18)12(20)19-4-2-8(3-5-19)11-15-13(21)17-16-11/h6-8H,2-5H2,1H3,(H2,15,16,17,21)
InChIKeyLHBALMKTWYOVRB-UHFFFAOYSA-N
XLogP1.11
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

4-chloro-N-[(1-ethylpiperidin-4-yl)methyl]-1H-pyrrole-2-carboxamide
CID 47387088
2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(1H-pyrrol-2-ylcarbonyl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56745988
5-chloro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]pyridine-2-carboxamide
CID 136266376
1-(4-chloro-1H-pyrrole-2-carbonyl)-N-propylpiperidine-4-carboxamide
CID 53509706
4-chloro-1-methyl-N-(3-methyl-2-oxobutyl)pyrrole-2-carboxamide
CID 86815804
4-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 122158678
1-methyl-N-[3-(5-oxo-1H-1,2,4-triazol-4-yl)propyl]pyrrole-2-carboxamide
CID 126834587
1-methyl-N-[(1S)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide
CID 164629395
2-(7-chloro-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(3-fluoro-4-pyridinyl)acetamide
CID 156890285
4-chloro-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]pyrrole-2-carboxamide
CID 122159094
4-chloro-1-methyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]pyrrole-2-carboxamide
CID 125532269
4-chloro-1-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]pyrrole-2-carboxamide
CID 125532270

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136539667) is 3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one is Cn1cc(Cl)cc1C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1.
What is the InChIKey of 3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is LHBALMKTWYOVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-18-7-9(14)6-10(18)12(20)19-4-2-8(3-5-19)11-15-13(21)17-16-11/h6-8H,2-5H2,1H3,(H2,15,16,17,21).
What are the key properties of 3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 309.76 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136539667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).