4-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]methyl]benzonitrile

C18H23N5O — CID 70749951

IUPAC4-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]methyl]benzonitrile
SMILESCn1c(CO)nnc1CC1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H23N5O/c1-22-17(20-21-18(22)13-24)10-14-6-8-23(9-7-14)12-16-4-2-15(11-19)3-5-16/h2-5,14,24H,6-10,12-13H2,1H3
InChIKeyYKOFMHQHGUPGDQ-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.63
Rot. Bonds5

About 4-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]methyl]benzonitrile

4-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 70749951) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 4-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]methyl]benzonitrile
PubChem CID70749951
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name4-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]methyl]benzonitrile
SMILESCn1c(CO)nnc1CC1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H23N5O/c1-22-17(20-21-18(22)13-24)10-14-6-8-23(9-7-14)12-16-4-2-15(11-19)3-5-16/h2-5,14,24H,6-10,12-13H2,1H3
InChIKeyYKOFMHQHGUPGDQ-UHFFFAOYSA-N
XLogP1.63
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]methyl]benzonitrile (CID 70749951) is 4-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]methyl]benzonitrile is Cn1c(CO)nnc1CC1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is YKOFMHQHGUPGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-22-17(20-21-18(22)13-24)10-14-6-8-23(9-7-14)12-16-4-2-15(11-19)3-5-16/h2-5,14,24H,6-10,12-13H2,1H3.
What are the key properties of 4-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]methyl]benzonitrile?
4-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 325.42 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 70749951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).