1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)piperidine

C16H21ClN4O2 — CID 75439034

IUPAC1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)piperidine
SMILESCOc1ccc(CN2CCC(n3cncn3)CC2)c(Cl)c1OC
InChIInChI=1S/C16H21ClN4O2/c1-22-14-4-3-12(15(17)16(14)23-2)9-20-7-5-13(6-8-20)21-11-18-10-19-21/h3-4,10-11,13H,5-9H2,1-2H3
InChIKeyGJWJGIARSHSQIY-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.79
Rot. Bonds5

About 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)piperidine

1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)piperidine (PubChem CID 75439034) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)piperidine.

Molecular Properties

Compound Name1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)piperidine
PubChem CID75439034
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)piperidine
SMILESCOc1ccc(CN2CCC(n3cncn3)CC2)c(Cl)c1OC
InChIInChI=1S/C16H21ClN4O2/c1-22-14-4-3-12(15(17)16(14)23-2)9-20-7-5-13(6-8-20)21-11-18-10-19-21/h3-4,10-11,13H,5-9H2,1-2H3
InChIKeyGJWJGIARSHSQIY-UHFFFAOYSA-N
XLogP2.79
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)piperidine?
The IUPAC name of 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)piperidine (CID 75439034) is 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)piperidine.
What is the SMILES notation for 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)piperidine?
The canonical SMILES for 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)piperidine is COc1ccc(CN2CCC(n3cncn3)CC2)c(Cl)c1OC.
What is the InChIKey of 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)piperidine?
The InChIKey is GJWJGIARSHSQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-22-14-4-3-12(15(17)16(14)23-2)9-20-7-5-13(6-8-20)21-11-18-10-19-21/h3-4,10-11,13H,5-9H2,1-2H3.
What are the key properties of 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)piperidine?
1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)piperidine has a molecular weight of 336.82 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)piperidine is sourced from PubChem (CID 75439034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).