benzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate

C16H20N4O2 — CID 75481460

IUPACbenzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Cn2cncn2)CC1
InChIInChI=1S/C16H20N4O2/c21-16(22-11-15-4-2-1-3-5-15)19-8-6-14(7-9-19)10-20-13-17-12-18-20/h1-5,12-14H,6-11H2
InChIKeyILDPGXGUZKSYMF-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.33
Rot. Bonds4

About benzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate

benzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate (PubChem CID 75481460) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is benzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate
PubChem CID75481460
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Namebenzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Cn2cncn2)CC1
InChIInChI=1S/C16H20N4O2/c21-16(22-11-15-4-2-1-3-5-15)19-8-6-14(7-9-19)10-20-13-17-12-18-20/h1-5,12-14H,6-11H2
InChIKeyILDPGXGUZKSYMF-UHFFFAOYSA-N
XLogP2.33
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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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Related Compounds

benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxylate;hydrochloride
CID 18670921
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
CID 167720546
benzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate
CID 167619459
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(3-hydrazinyl-3-oxopropyl)piperidine-1-carboxylate
CID 11335745
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate
CID 167631664
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate (CID 75481460) is benzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(Cn2cncn2)CC1.
What is the InChIKey of benzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate?
The InChIKey is ILDPGXGUZKSYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c21-16(22-11-15-4-2-1-3-5-15)19-8-6-14(7-9-19)10-20-13-17-12-18-20/h1-5,12-14H,6-11H2.
What are the key properties of benzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate?
benzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 75481460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).