4-[(1S)-1-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethyl]benzonitrile

C18H23N5O — CID 96512401

IUPAC4-[(1S)-1-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethyl]benzonitrile
SMILESCC(C)c1n[nH]c([C@@H]2CN([C@@H](C)c3ccc(C#N)cc3)CCO2)n1
InChIInChI=1S/C18H23N5O/c1-12(2)17-20-18(22-21-17)16-11-23(8-9-24-16)13(3)15-6-4-14(10-19)5-7-15/h4-7,12-13,16H,8-9,11H2,1-3H3,(H,20,21,22)/t13-,16-/m0/s1
InChIKeyNJJBPSRDZCBGSH-BBRMVZONSA-N
MW325.42 g/mol
LogP2.93
Rot. Bonds4

About 4-[(1S)-1-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethyl]benzonitrile

4-[(1S)-1-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethyl]benzonitrile (PubChem CID 96512401) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 4-[(1S)-1-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethyl]benzonitrile
PubChem CID96512401
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name4-[(1S)-1-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethyl]benzonitrile
SMILESCC(C)c1n[nH]c([C@@H]2CN([C@@H](C)c3ccc(C#N)cc3)CCO2)n1
InChIInChI=1S/C18H23N5O/c1-12(2)17-20-18(22-21-17)16-11-23(8-9-24-16)13(3)15-6-4-14(10-19)5-7-15/h4-7,12-13,16H,8-9,11H2,1-3H3,(H,20,21,22)/t13-,16-/m0/s1
InChIKeyNJJBPSRDZCBGSH-BBRMVZONSA-N
XLogP2.93
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethyl]benzonitrile?
The IUPAC name of 4-[(1S)-1-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethyl]benzonitrile (CID 96512401) is 4-[(1S)-1-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[(1S)-1-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[(1S)-1-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethyl]benzonitrile is CC(C)c1n[nH]c([C@@H]2CN([C@@H](C)c3ccc(C#N)cc3)CCO2)n1.
What is the InChIKey of 4-[(1S)-1-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethyl]benzonitrile?
The InChIKey is NJJBPSRDZCBGSH-BBRMVZONSA-N. The full InChI is InChI=1S/C18H23N5O/c1-12(2)17-20-18(22-21-17)16-11-23(8-9-24-16)13(3)15-6-4-14(10-19)5-7-15/h4-7,12-13,16H,8-9,11H2,1-3H3,(H,20,21,22)/t13-,16-/m0/s1.
What are the key properties of 4-[(1S)-1-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethyl]benzonitrile?
4-[(1S)-1-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethyl]benzonitrile has a molecular weight of 325.42 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethyl]benzonitrile is sourced from PubChem (CID 96512401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).