[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone

C17H21N7O2 — CID 72874866

IUPAC[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cc(C(=O)N2CCC(c3nnc(Cn4ccnc4)n3C)CC2)on1
InChIInChI=1S/C17H21N7O2/c1-12-9-14(26-21-12)17(25)24-6-3-13(4-7-24)16-20-19-15(22(16)2)10-23-8-5-18-11-23/h5,8-9,11,13H,3-4,6-7,10H2,1-2H3
InChIKeyFWJHGMAQCWCLRC-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.38
Rot. Bonds4

About [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone

[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (PubChem CID 72874866) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
PubChem CID72874866
Molecular FormulaC17H21N7O2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Name[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cc(C(=O)N2CCC(c3nnc(Cn4ccnc4)n3C)CC2)on1
InChIInChI=1S/C17H21N7O2/c1-12-9-14(26-21-12)17(25)24-6-3-13(4-7-24)16-20-19-15(22(16)2)10-23-8-5-18-11-23/h5,8-9,11,13H,3-4,6-7,10H2,1-2H3
InChIKeyFWJHGMAQCWCLRC-UHFFFAOYSA-N
XLogP1.38
TPSA94.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The IUPAC name of [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (CID 72874866) is [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is Cc1cc(C(=O)N2CCC(c3nnc(Cn4ccnc4)n3C)CC2)on1.
What is the InChIKey of [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The InChIKey is FWJHGMAQCWCLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2/c1-12-9-14(26-21-12)17(25)24-6-3-13(4-7-24)16-20-19-15(22(16)2)10-23-8-5-18-11-23/h5,8-9,11,13H,3-4,6-7,10H2,1-2H3.
What are the key properties of [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone has a molecular weight of 355.40 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 72874866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).