2-[4-chloro-2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]phenoxy]acetonitrile

C16H18ClN5O2 — CID 71872389

IUPAC2-[4-chloro-2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]phenoxy]acetonitrile
SMILESCc1nc(C2CN(Cc3cc(Cl)ccc3OCC#N)CCO2)n[nH]1
InChIInChI=1S/C16H18ClN5O2/c1-11-19-16(21-20-11)15-10-22(5-7-24-15)9-12-8-13(17)2-3-14(12)23-6-4-18/h2-3,8,15H,5-7,9-10H2,1H3,(H,19,20,21)
InChIKeyJXRFSQMPUAWWCY-UHFFFAOYSA-N
MW347.81 g/mol
LogP2.24
Rot. Bonds5

About 2-[4-chloro-2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]phenoxy]acetonitrile

2-[4-chloro-2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]phenoxy]acetonitrile (PubChem CID 71872389) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is 2-[4-chloro-2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-chloro-2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]phenoxy]acetonitrile
PubChem CID71872389
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Name2-[4-chloro-2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]phenoxy]acetonitrile
SMILESCc1nc(C2CN(Cc3cc(Cl)ccc3OCC#N)CCO2)n[nH]1
InChIInChI=1S/C16H18ClN5O2/c1-11-19-16(21-20-11)15-10-22(5-7-24-15)9-12-8-13(17)2-3-14(12)23-6-4-18/h2-3,8,15H,5-7,9-10H2,1H3,(H,19,20,21)
InChIKeyJXRFSQMPUAWWCY-UHFFFAOYSA-N
XLogP2.24
TPSA87.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-chloro-2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]phenoxy]acetonitrile (CID 71872389) is 2-[4-chloro-2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-chloro-2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-chloro-2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]phenoxy]acetonitrile is Cc1nc(C2CN(Cc3cc(Cl)ccc3OCC#N)CCO2)n[nH]1.
What is the InChIKey of 2-[4-chloro-2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]phenoxy]acetonitrile?
The InChIKey is JXRFSQMPUAWWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c1-11-19-16(21-20-11)15-10-22(5-7-24-15)9-12-8-13(17)2-3-14(12)23-6-4-18/h2-3,8,15H,5-7,9-10H2,1H3,(H,19,20,21).
What are the key properties of 2-[4-chloro-2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]phenoxy]acetonitrile?
2-[4-chloro-2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]phenoxy]acetonitrile has a molecular weight of 347.81 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 71872389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).