(4-chloro-1H-pyrrol-2-yl)-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone

C14H19ClN6O — CID 56815832

IUPAC(4-chloro-1H-pyrrol-2-yl)-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nnc(CN2CCN(C(=O)c3cc(Cl)c[nH]3)CC2)n1C
InChIInChI=1S/C14H19ClN6O/c1-10-17-18-13(19(10)2)9-20-3-5-21(6-4-20)14(22)12-7-11(15)8-16-12/h7-8,16H,3-6,9H2,1-2H3
InChIKeyFJPMRAPUPGCODK-UHFFFAOYSA-N
MW322.80 g/mol
LogP1.06
Rot. Bonds3

About (4-chloro-1H-pyrrol-2-yl)-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone

(4-chloro-1H-pyrrol-2-yl)-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone (PubChem CID 56815832) has the molecular formula C14H19ClN6O and a molecular weight of 322.80 g/mol. Its IUPAC name is (4-chloro-1H-pyrrol-2-yl)-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1H-pyrrol-2-yl)-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone
PubChem CID56815832
Molecular FormulaC14H19ClN6O
Molecular Weight322.80 g/mol
Exact Mass322.13
IUPAC Name(4-chloro-1H-pyrrol-2-yl)-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nnc(CN2CCN(C(=O)c3cc(Cl)c[nH]3)CC2)n1C
InChIInChI=1S/C14H19ClN6O/c1-10-17-18-13(19(10)2)9-20-3-5-21(6-4-20)14(22)12-7-11(15)8-16-12/h7-8,16H,3-6,9H2,1-2H3
InChIKeyFJPMRAPUPGCODK-UHFFFAOYSA-N
XLogP1.06
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate
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CID 167883829
4-[(4-chlorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1H-pyrrol-2-yl)-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-1H-pyrrol-2-yl)-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone (CID 56815832) is (4-chloro-1H-pyrrol-2-yl)-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1H-pyrrol-2-yl)-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-1H-pyrrol-2-yl)-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone is Cc1nnc(CN2CCN(C(=O)c3cc(Cl)c[nH]3)CC2)n1C.
What is the InChIKey of (4-chloro-1H-pyrrol-2-yl)-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is FJPMRAPUPGCODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN6O/c1-10-17-18-13(19(10)2)9-20-3-5-21(6-4-20)14(22)12-7-11(15)8-16-12/h7-8,16H,3-6,9H2,1-2H3.
What are the key properties of (4-chloro-1H-pyrrol-2-yl)-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone?
(4-chloro-1H-pyrrol-2-yl)-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 322.80 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1H-pyrrol-2-yl)-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 56815832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).