1-[5-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

C16H24ClN5S — CID 70762696

IUPAC1-[5-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1nnc(C2CCCN(Cc3ccc(Cl)s3)C2)n1C
InChIInChI=1S/C16H24ClN5S/c1-20(2)11-15-18-19-16(21(15)3)12-5-4-8-22(9-12)10-13-6-7-14(17)23-13/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyCRNNWDXNXAFATN-UHFFFAOYSA-N
MW353.92 g/mol
LogP2.97
Rot. Bonds5

About 1-[5-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

1-[5-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine (PubChem CID 70762696) has the molecular formula C16H24ClN5S and a molecular weight of 353.92 g/mol. Its IUPAC name is 1-[5-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
PubChem CID70762696
Molecular FormulaC16H24ClN5S
Molecular Weight353.92 g/mol
Exact Mass353.14
IUPAC Name1-[5-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1nnc(C2CCCN(Cc3ccc(Cl)s3)C2)n1C
InChIInChI=1S/C16H24ClN5S/c1-20(2)11-15-18-19-16(21(15)3)12-5-4-8-22(9-12)10-13-6-7-14(17)23-13/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyCRNNWDXNXAFATN-UHFFFAOYSA-N
XLogP2.97
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.92
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine (CID 70762696) is 1-[5-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine is CN(C)Cc1nnc(C2CCCN(Cc3ccc(Cl)s3)C2)n1C.
What is the InChIKey of 1-[5-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
The InChIKey is CRNNWDXNXAFATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN5S/c1-20(2)11-15-18-19-16(21(15)3)12-5-4-8-22(9-12)10-13-6-7-14(17)23-13/h6-7,12H,4-5,8-11H2,1-3H3.
What are the key properties of 1-[5-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
1-[5-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine has a molecular weight of 353.92 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 70762696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).