3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine

C19H29N5S — CID 70783523

IUPAC3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
SMILESCc1ccc(CN2CCCC(c3nnc(CN4CCCC4)n3C)C2)s1
InChIInChI=1S/C19H29N5S/c1-15-7-8-17(25-15)13-24-11-5-6-16(12-24)19-21-20-18(22(19)2)14-23-9-3-4-10-23/h7-8,16H,3-6,9-14H2,1-2H3
InChIKeyFJGCYEWHCFJOMY-UHFFFAOYSA-N
MW359.54 g/mol
LogP3.16
Rot. Bonds5

About 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine

3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine (PubChem CID 70783523) has the molecular formula C19H29N5S and a molecular weight of 359.54 g/mol. Its IUPAC name is 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine.

Molecular Properties

Compound Name3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
PubChem CID70783523
Molecular FormulaC19H29N5S
Molecular Weight359.54 g/mol
Exact Mass359.21
IUPAC Name3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
SMILESCc1ccc(CN2CCCC(c3nnc(CN4CCCC4)n3C)C2)s1
InChIInChI=1S/C19H29N5S/c1-15-7-8-17(25-15)13-24-11-5-6-16(12-24)19-21-20-18(22(19)2)14-23-9-3-4-10-23/h7-8,16H,3-6,9-14H2,1-2H3
InChIKeyFJGCYEWHCFJOMY-UHFFFAOYSA-N
XLogP3.16
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine?
The IUPAC name of 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine (CID 70783523) is 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine.
What is the SMILES notation for 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine?
The canonical SMILES for 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine is Cc1ccc(CN2CCCC(c3nnc(CN4CCCC4)n3C)C2)s1.
What is the InChIKey of 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine?
The InChIKey is FJGCYEWHCFJOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5S/c1-15-7-8-17(25-15)13-24-11-5-6-16(12-24)19-21-20-18(22(19)2)14-23-9-3-4-10-23/h7-8,16H,3-6,9-14H2,1-2H3.
What are the key properties of 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine?
3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine has a molecular weight of 359.54 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine is sourced from PubChem (CID 70783523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).