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

C18H22N8O — CID 72855988

IUPAC[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCCC(c3nnc(Cn4ccnc4)n3C)C2)cn1
InChIInChI=1S/C18H22N8O/c1-13-8-21-15(9-20-13)18(27)26-6-3-4-14(10-26)17-23-22-16(24(17)2)11-25-7-5-19-12-25/h5,7-9,12,14H,3-4,6,10-11H2,1-2H3
InChIKeyZCVDQWBIYGCROF-UHFFFAOYSA-N
MW366.43 g/mol
LogP1.18
Rot. Bonds4

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

[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone (PubChem CID 72855988) has the molecular formula C18H22N8O and a molecular weight of 366.43 g/mol. Its IUPAC name is [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
PubChem CID72855988
Molecular FormulaC18H22N8O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCCC(c3nnc(Cn4ccnc4)n3C)C2)cn1
InChIInChI=1S/C18H22N8O/c1-13-8-21-15(9-20-13)18(27)26-6-3-4-14(10-26)17-23-22-16(24(17)2)11-25-7-5-19-12-25/h5,7-9,12,14H,3-4,6,10-11H2,1-2H3
InChIKeyZCVDQWBIYGCROF-UHFFFAOYSA-N
XLogP1.18
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
The IUPAC name of [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone (CID 72855988) is [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone.
What is the SMILES notation for [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
The canonical SMILES for [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone is Cc1cnc(C(=O)N2CCCC(c3nnc(Cn4ccnc4)n3C)C2)cn1.
What is the InChIKey of [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
The InChIKey is ZCVDQWBIYGCROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O/c1-13-8-21-15(9-20-13)18(27)26-6-3-4-14(10-26)17-23-22-16(24(17)2)11-25-7-5-19-12-25/h5,7-9,12,14H,3-4,6,10-11H2,1-2H3.
What are the key properties of [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone has a molecular weight of 366.43 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone is sourced from PubChem (CID 72855988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).