2-[[4-(3-morpholin-4-ium-4-ylprop-1-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

C21H27N6O5S+ — CID 5049528

IUPAC2-[[4-(3-morpholin-4-ium-4-ylprop-1-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C=CC[NH+]1CCOCC1)N1CCOCC1
InChIInChI=1S/C21H26N6O5S/c28-19(25-10-14-32-15-11-25)16-33-21-23-22-20(17-2-4-18(5-3-17)27(29)30)26(21)7-1-6-24-8-12-31-13-9-24/h1-5,7H,6,8-16H2/p+1
InChIKeyYCJBCYMFFODVGU-UHFFFAOYSA-O
MW475.55 g/mol
LogP0.19
Rot. Bonds8

About 2-[[4-(3-morpholin-4-ium-4-ylprop-1-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[4-(3-morpholin-4-ium-4-ylprop-1-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 5049528) has the molecular formula C21H27N6O5S+ and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[[4-(3-morpholin-4-ium-4-ylprop-1-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[4-(3-morpholin-4-ium-4-ylprop-1-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID5049528
Molecular FormulaC21H27N6O5S+
Molecular Weight475.55 g/mol
Exact Mass475.18
IUPAC Name2-[[4-(3-morpholin-4-ium-4-ylprop-1-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C=CC[NH+]1CCOCC1)N1CCOCC1
InChIInChI=1S/C21H26N6O5S/c28-19(25-10-14-32-15-11-25)16-33-21-23-22-20(17-2-4-18(5-3-17)27(29)30)26(21)7-1-6-24-8-12-31-13-9-24/h1-5,7H,6,8-16H2/p+1
InChIKeyYCJBCYMFFODVGU-UHFFFAOYSA-O
XLogP0.19
TPSA117.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[[5-(4-nitrophenyl)-4-[(E)-3-piperidin-1-ylprop-1-enyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 15498847
1-morpholin-4-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3167963
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2940953
2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 134066157
1-morpholin-4-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
CID 42742359
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 25239265
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 25239257
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3876238
[2-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 83284322
2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 7342218
2-[[4-(2-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 42734491

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-morpholin-4-ium-4-ylprop-1-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[4-(3-morpholin-4-ium-4-ylprop-1-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 5049528) is 2-[[4-(3-morpholin-4-ium-4-ylprop-1-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[4-(3-morpholin-4-ium-4-ylprop-1-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[4-(3-morpholin-4-ium-4-ylprop-1-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C=CC[NH+]1CCOCC1)N1CCOCC1.
What is the InChIKey of 2-[[4-(3-morpholin-4-ium-4-ylprop-1-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is YCJBCYMFFODVGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N6O5S/c28-19(25-10-14-32-15-11-25)16-33-21-23-22-20(17-2-4-18(5-3-17)27(29)30)26(21)7-1-6-24-8-12-31-13-9-24/h1-5,7H,6,8-16H2/p+1.
What are the key properties of 2-[[4-(3-morpholin-4-ium-4-ylprop-1-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[4-(3-morpholin-4-ium-4-ylprop-1-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 475.55 g/mol, XLogP of 0.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-morpholin-4-ium-4-ylprop-1-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 5049528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).