1-[(4E,5Z)-5-[amino-(3-methyl-1,2,4-triazol-1-yl)methylidene]-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-2-[4-(3-phenyltriazol-4-yl)piperazin-1-yl]ethane-1,2-dione

C26H28N10O3 — CID 89320289

IUPAC1-[(4E,5Z)-5-[amino-(3-methyl-1,2,4-triazol-1-yl)methylidene]-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-2-[4-(3-phenyltriazol-4-yl)piperazin-1-yl]ethane-1,2-dione
SMILESC=C/C(OC)=c1/c(C(=O)C(=O)N2CCN(c3cnnn3-c3ccccc3)CC2)c[nH]/c1=C(/N)n1cnc(C)n1
InChIInChI=1S/C26H28N10O3/c1-4-20(39-3)22-19(14-28-23(22)25(27)35-16-29-17(2)31-35)24(37)26(38)34-12-10-33(11-13-34)21-15-30-32-36(21)18-8-6-5-7-9-18/h4-9,14-16,28H,1,10-13,27H2,2-3H3/b22-20+,25-23-
InChIKeyRCILZNSKEMIMIZ-ZFLBFZBCSA-N
MW528.58 g/mol
LogP-0.46
Rot. Bonds7

About 1-[(4E,5Z)-5-[amino-(3-methyl-1,2,4-triazol-1-yl)methylidene]-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-2-[4-(3-phenyltriazol-4-yl)piperazin-1-yl]ethane-1,2-dione

1-[(4E,5Z)-5-[amino-(3-methyl-1,2,4-triazol-1-yl)methylidene]-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-2-[4-(3-phenyltriazol-4-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 89320289) has the molecular formula C26H28N10O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is 1-[(4E,5Z)-5-[amino-(3-methyl-1,2,4-triazol-1-yl)methylidene]-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-2-[4-(3-phenyltriazol-4-yl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(4E,5Z)-5-[amino-(3-methyl-1,2,4-triazol-1-yl)methylidene]-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-2-[4-(3-phenyltriazol-4-yl)piperazin-1-yl]ethane-1,2-dione
PubChem CID89320289
Molecular FormulaC26H28N10O3
Molecular Weight528.58 g/mol
Exact Mass528.23
IUPAC Name1-[(4E,5Z)-5-[amino-(3-methyl-1,2,4-triazol-1-yl)methylidene]-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-2-[4-(3-phenyltriazol-4-yl)piperazin-1-yl]ethane-1,2-dione
SMILESC=C/C(OC)=c1/c(C(=O)C(=O)N2CCN(c3cnnn3-c3ccccc3)CC2)c[nH]/c1=C(/N)n1cnc(C)n1
InChIInChI=1S/C26H28N10O3/c1-4-20(39-3)22-19(14-28-23(22)25(27)35-16-29-17(2)31-35)24(37)26(38)34-12-10-33(11-13-34)21-15-30-32-36(21)18-8-6-5-7-9-18/h4-9,14-16,28H,1,10-13,27H2,2-3H3/b22-20+,25-23-
InChIKeyRCILZNSKEMIMIZ-ZFLBFZBCSA-N
XLogP-0.46
TPSA153.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4E,5Z)-5-[amino-(3-methyl-1,2,4-triazol-1-yl)methylidene]-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-2-[4-(3-phenyltriazol-4-yl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[(4E,5Z)-5-[amino-(3-methyl-1,2,4-triazol-1-yl)methylidene]-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-2-[4-(3-phenyltriazol-4-yl)piperazin-1-yl]ethane-1,2-dione (CID 89320289) is 1-[(4E,5Z)-5-[amino-(3-methyl-1,2,4-triazol-1-yl)methylidene]-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-2-[4-(3-phenyltriazol-4-yl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[(4E,5Z)-5-[amino-(3-methyl-1,2,4-triazol-1-yl)methylidene]-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-2-[4-(3-phenyltriazol-4-yl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[(4E,5Z)-5-[amino-(3-methyl-1,2,4-triazol-1-yl)methylidene]-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-2-[4-(3-phenyltriazol-4-yl)piperazin-1-yl]ethane-1,2-dione is C=C/C(OC)=c1/c(C(=O)C(=O)N2CCN(c3cnnn3-c3ccccc3)CC2)c[nH]/c1=C(/N)n1cnc(C)n1.
What is the InChIKey of 1-[(4E,5Z)-5-[amino-(3-methyl-1,2,4-triazol-1-yl)methylidene]-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-2-[4-(3-phenyltriazol-4-yl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is RCILZNSKEMIMIZ-ZFLBFZBCSA-N. The full InChI is InChI=1S/C26H28N10O3/c1-4-20(39-3)22-19(14-28-23(22)25(27)35-16-29-17(2)31-35)24(37)26(38)34-12-10-33(11-13-34)21-15-30-32-36(21)18-8-6-5-7-9-18/h4-9,14-16,28H,1,10-13,27H2,2-3H3/b22-20+,25-23-.
What are the key properties of 1-[(4E,5Z)-5-[amino-(3-methyl-1,2,4-triazol-1-yl)methylidene]-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-2-[4-(3-phenyltriazol-4-yl)piperazin-1-yl]ethane-1,2-dione?
1-[(4E,5Z)-5-[amino-(3-methyl-1,2,4-triazol-1-yl)methylidene]-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-2-[4-(3-phenyltriazol-4-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 528.58 g/mol, XLogP of -0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4E,5Z)-5-[amino-(3-methyl-1,2,4-triazol-1-yl)methylidene]-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-2-[4-(3-phenyltriazol-4-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 89320289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).