1-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide

C13H15ClN6O2 — CID 129490144

IUPAC1-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn([C@H]2CCCN(C(=O)c3cc(Cl)c[nH]3)C2)n1
InChIInChI=1S/C13H15ClN6O2/c14-8-4-10(16-5-8)13(22)19-3-1-2-9(6-19)20-7-17-12(18-20)11(15)21/h4-5,7,9,16H,1-3,6H2,(H2,15,21)/t9-/m0/s1
InChIKeyRYZSUDTVIBAMDQ-VIFPVBQESA-N
MW322.76 g/mol
LogP0.84
Rot. Bonds3

About 1-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide

1-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 129490144) has the molecular formula C13H15ClN6O2 and a molecular weight of 322.76 g/mol. Its IUPAC name is 1-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID129490144
Molecular FormulaC13H15ClN6O2
Molecular Weight322.76 g/mol
Exact Mass322.09
IUPAC Name1-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn([C@H]2CCCN(C(=O)c3cc(Cl)c[nH]3)C2)n1
InChIInChI=1S/C13H15ClN6O2/c14-8-4-10(16-5-8)13(22)19-3-1-2-9(6-19)20-7-17-12(18-20)11(15)21/h4-5,7,9,16H,1-3,6H2,(H2,15,21)/t9-/m0/s1
InChIKeyRYZSUDTVIBAMDQ-VIFPVBQESA-N
XLogP0.84
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

(4-chloro-1H-pyrrol-2-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535398
1-[(3R)-1-(4,5-dimethylfuran-2-carbonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 129488947
1-[(3R)-1-(4-methylthiophene-3-carbonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 129488651
(3-aminopyrrolidin-1-yl)-(4-chloro-1H-pyrrol-2-yl)methanone
CID 62068437
(4-chloro-1H-pyrrol-2-yl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 56820747
1-[(3S)-1-[(2S,3R)-3-methyloxolane-2-carbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 129490234
(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 94667048
(3R)-3-(3-carbamoyl-1,2,4-triazol-1-yl)-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide
CID 129488934
(4-chloro-1H-pyrrol-2-yl)-(3-methylpiperazin-1-yl)methanone
CID 65417892
(4-chloro-1H-pyrrol-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746683
1-[(3S)-1-(2-cyclopropylethylsulfonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 129488769
(4-chloro-1H-pyrrol-2-yl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]methanone
CID 97352196

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide (CID 129490144) is 1-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide is NC(=O)c1ncn([C@H]2CCCN(C(=O)c3cc(Cl)c[nH]3)C2)n1.
What is the InChIKey of 1-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is RYZSUDTVIBAMDQ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15ClN6O2/c14-8-4-10(16-5-8)13(22)19-3-1-2-9(6-19)20-7-17-12(18-20)11(15)21/h4-5,7,9,16H,1-3,6H2,(H2,15,21)/t9-/m0/s1.
What are the key properties of 1-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide?
1-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 322.76 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 129490144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).