benzyl 4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate

C16H20N4O2 — CID 91618246

IUPACbenzyl 4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
SMILESCn1cnnc1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H20N4O2/c1-19-12-17-18-15(19)14-7-9-20(10-8-14)16(21)22-11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
InChIKeyHSQWDYZHMCWKQJ-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.33
Rot. Bonds3

About benzyl 4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate

benzyl 4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate (PubChem CID 91618246) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is benzyl 4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
PubChem CID91618246
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Namebenzyl 4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
SMILESCn1cnnc1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H20N4O2/c1-19-12-17-18-15(19)14-7-9-20(10-8-14)16(21)22-11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
InChIKeyHSQWDYZHMCWKQJ-UHFFFAOYSA-N
XLogP2.33
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate (CID 91618246) is benzyl 4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate is Cn1cnnc1C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The InChIKey is HSQWDYZHMCWKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-19-12-17-18-15(19)14-7-9-20(10-8-14)16(21)22-11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3.
What are the key properties of benzyl 4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
benzyl 4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 91618246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).