(4-ethylpiperazin-1-yl)-[2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone

C25H28N6O3S — CID 83282198

IUPAC(4-ethylpiperazin-1-yl)-[2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone
SMILESC=CCn1c(SCc2ccccc2C(=O)N2CCN(CC)CC2)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H28N6O3S/c1-3-13-30-23(19-9-11-21(12-10-19)31(33)34)26-27-25(30)35-18-20-7-5-6-8-22(20)24(32)29-16-14-28(4-2)15-17-29/h3,5-12H,1,4,13-18H2,2H3
InChIKeyNWZWNIIZMGVFJE-UHFFFAOYSA-N
MW492.61 g/mol
LogP4.11
Rot. Bonds9

About (4-ethylpiperazin-1-yl)-[2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone

(4-ethylpiperazin-1-yl)-[2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone (PubChem CID 83282198) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone
PubChem CID83282198
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name(4-ethylpiperazin-1-yl)-[2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone
SMILESC=CCn1c(SCc2ccccc2C(=O)N2CCN(CC)CC2)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H28N6O3S/c1-3-13-30-23(19-9-11-21(12-10-19)31(33)34)26-27-25(30)35-18-20-7-5-6-8-22(20)24(32)29-16-14-28(4-2)15-17-29/h3,5-12H,1,4,13-18H2,2H3
InChIKeyNWZWNIIZMGVFJE-UHFFFAOYSA-N
XLogP4.11
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 83284322
ethyl 4-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 4737246
2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2673020
3-(4-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 3642332
3-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 134066400
4-nitro-N'-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 3572519
N-[(4-methylphenyl)methyl]-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2673495
(2R)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 51601946
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 1319779
[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 83274002
N-[(4-fluorophenyl)methyl]-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 91635349
ethyl 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 134066240

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone (CID 83282198) is (4-ethylpiperazin-1-yl)-[2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone is C=CCn1c(SCc2ccccc2C(=O)N2CCN(CC)CC2)nnc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone?
The InChIKey is NWZWNIIZMGVFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-3-13-30-23(19-9-11-21(12-10-19)31(33)34)26-27-25(30)35-18-20-7-5-6-8-22(20)24(32)29-16-14-28(4-2)15-17-29/h3,5-12H,1,4,13-18H2,2H3.
What are the key properties of (4-ethylpiperazin-1-yl)-[2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone?
(4-ethylpiperazin-1-yl)-[2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone has a molecular weight of 492.61 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 83282198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).