propan-2-yl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate

C16H24N6O2 — CID 70757583

IUPACpropan-2-yl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2nnc(Cn3ccnc3)n2C)CC1
InChIInChI=1S/C16H24N6O2/c1-12(2)24-16(23)22-7-4-13(5-8-22)15-19-18-14(20(15)3)10-21-9-6-17-11-21/h6,9,11-13H,4-5,7-8,10H2,1-3H3
InChIKeyFHCXHKAQIXURPY-UHFFFAOYSA-N
MW332.41 g/mol
LogP1.78
Rot. Bonds4

About propan-2-yl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate

propan-2-yl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate (PubChem CID 70757583) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is propan-2-yl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
PubChem CID70757583
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Namepropan-2-yl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2nnc(Cn3ccnc3)n2C)CC1
InChIInChI=1S/C16H24N6O2/c1-12(2)24-16(23)22-7-4-13(5-8-22)15-19-18-14(20(15)3)10-21-9-6-17-11-21/h6,9,11-13H,4-5,7-8,10H2,1-3H3
InChIKeyFHCXHKAQIXURPY-UHFFFAOYSA-N
XLogP1.78
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate (CID 70757583) is propan-2-yl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(c2nnc(Cn3ccnc3)n2C)CC1.
What is the InChIKey of propan-2-yl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The InChIKey is FHCXHKAQIXURPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-12(2)24-16(23)22-7-4-13(5-8-22)15-19-18-14(20(15)3)10-21-9-6-17-11-21/h6,9,11-13H,4-5,7-8,10H2,1-3H3.
What are the key properties of propan-2-yl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
propan-2-yl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate has a molecular weight of 332.41 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70757583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).