2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C11H16N6O2S — CID 46306160

IUPAC2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCC(C(=O)N1CCOCC1)n1c(N)nnc1SCC#N
InChIInChI=1S/C11H16N6O2S/c1-8(9(18)16-3-5-19-6-4-16)17-10(13)14-15-11(17)20-7-2-12/h8H,3-7H2,1H3,(H2,13,14)
InChIKeySTWDYWCNYAMSAX-UHFFFAOYSA-N
MW296.36 g/mol
LogP-0.10
Rot. Bonds4

About 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 46306160) has the molecular formula C11H16N6O2S and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID46306160
Molecular FormulaC11H16N6O2S
Molecular Weight296.36 g/mol
Exact Mass296.11
IUPAC Name2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCC(C(=O)N1CCOCC1)n1c(N)nnc1SCC#N
InChIInChI=1S/C11H16N6O2S/c1-8(9(18)16-3-5-19-6-4-16)17-10(13)14-15-11(17)20-7-2-12/h8H,3-7H2,1H3,(H2,13,14)
InChIKeySTWDYWCNYAMSAX-UHFFFAOYSA-N
XLogP-0.10
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile with MolForge

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Related Compounds

methyl 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306325
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-morpholin-4-ylpropan-1-one
CID 46305996
2-[[5-amino-4-(1-morpholin-4-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573716
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 46305995
2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 46306156
2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 9145929
2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide
CID 46306185
2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573709
1-morpholin-4-yl-2-pyrazol-1-ylpropan-1-one
CID 51076822
2-[(5-amino-4-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 83024432
(2R)-2-amino-1-morpholin-4-ylpropan-1-one;hydrochloride
CID 156637014
(2R)-2-amino-1-(1,4,7-trioxa-10-azacyclododec-10-yl)propan-1-one
CID 1121708

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 46306160) is 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is CC(C(=O)N1CCOCC1)n1c(N)nnc1SCC#N.
What is the InChIKey of 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is STWDYWCNYAMSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O2S/c1-8(9(18)16-3-5-19-6-4-16)17-10(13)14-15-11(17)20-7-2-12/h8H,3-7H2,1H3,(H2,13,14).
What are the key properties of 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 296.36 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 46306160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).