1-morpholin-4-yl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C11H16N4O2S — CID 47008011

IUPAC1-morpholin-4-yl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=CCn1cnnc1SCC(=O)N1CCOCC1
InChIInChI=1S/C11H16N4O2S/c1-2-3-15-9-12-13-11(15)18-8-10(16)14-4-6-17-7-5-14/h2,9H,1,3-8H2
InChIKeyXGMHJGWBCSLUGW-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.41
Rot. Bonds5

About 1-morpholin-4-yl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-morpholin-4-yl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 47008011) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-morpholin-4-yl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID47008011
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name1-morpholin-4-yl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=CCn1cnnc1SCC(=O)N1CCOCC1
InChIInChI=1S/C11H16N4O2S/c1-2-3-15-9-12-13-11(15)18-8-10(16)14-4-6-17-7-5-14/h2,9H,1,3-8H2
InChIKeyXGMHJGWBCSLUGW-UHFFFAOYSA-N
XLogP0.41
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 25239257
N-tert-butyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9374304
N,N-dimethyl-2-[[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 9374358
1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78814883
2-[[5-[(2,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 66521775
(4S)-4-methyl-5-[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7808884
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9319611
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2962917
1-(4-phenylpiperazin-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819769
2-(1-ethyltetrazol-5-yl)sulfanyl-1-morpholin-4-ylethanone
CID 649256
4-methoxy-N-[2-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 66521796
2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30554443

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-morpholin-4-yl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 47008011) is 1-morpholin-4-yl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-morpholin-4-yl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-morpholin-4-yl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is C=CCn1cnnc1SCC(=O)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is XGMHJGWBCSLUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-2-3-15-9-12-13-11(15)18-8-10(16)14-4-6-17-7-5-14/h2,9H,1,3-8H2.
What are the key properties of 1-morpholin-4-yl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-morpholin-4-yl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 268.34 g/mol, XLogP of 0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 47008011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).