4-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1-octyltriazole

C26H39N5O — CID 172679300

IUPAC4-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1-octyltriazole
SMILESCCCCCCCCn1cc(C2=N/C(=C\c3cc(CCCCC)c(C)[nH]3)C(OC)=C2)nn1
InChIInChI=1S/C26H39N5O/c1-5-7-9-10-11-13-15-31-19-25(29-30-31)23-18-26(32-4)24(28-23)17-22-16-21(20(3)27-22)14-12-8-6-2/h16-19,27H,5-15H2,1-4H3/b24-17-
InChIKeyAEHALKAZLKZGNB-ULJHMMPZSA-N
MW437.63 g/mol
LogP6.38
Rot. Bonds14

About 4-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1-octyltriazole

4-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1-octyltriazole (PubChem CID 172679300) has the molecular formula C26H39N5O and a molecular weight of 437.63 g/mol. Its IUPAC name is 4-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1-octyltriazole.

Molecular Properties

Compound Name4-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1-octyltriazole
PubChem CID172679300
Molecular FormulaC26H39N5O
Molecular Weight437.63 g/mol
Exact Mass437.32
IUPAC Name4-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1-octyltriazole
SMILESCCCCCCCCn1cc(C2=N/C(=C\c3cc(CCCCC)c(C)[nH]3)C(OC)=C2)nn1
InChIInChI=1S/C26H39N5O/c1-5-7-9-10-11-13-15-31-19-25(29-30-31)23-18-26(32-4)24(28-23)17-22-16-21(20(3)27-22)14-12-8-6-2/h16-19,27H,5-15H2,1-4H3/b24-17-
InChIKeyAEHALKAZLKZGNB-ULJHMMPZSA-N
XLogP6.38
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1-octyltriazole?
The IUPAC name of 4-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1-octyltriazole (CID 172679300) is 4-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1-octyltriazole.
What is the SMILES notation for 4-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1-octyltriazole?
The canonical SMILES for 4-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1-octyltriazole is CCCCCCCCn1cc(C2=N/C(=C\c3cc(CCCCC)c(C)[nH]3)C(OC)=C2)nn1.
What is the InChIKey of 4-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1-octyltriazole?
The InChIKey is AEHALKAZLKZGNB-ULJHMMPZSA-N. The full InChI is InChI=1S/C26H39N5O/c1-5-7-9-10-11-13-15-31-19-25(29-30-31)23-18-26(32-4)24(28-23)17-22-16-21(20(3)27-22)14-12-8-6-2/h16-19,27H,5-15H2,1-4H3/b24-17-.
What are the key properties of 4-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1-octyltriazole?
4-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1-octyltriazole has a molecular weight of 437.63 g/mol, XLogP of 6.38, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1-octyltriazole is sourced from PubChem (CID 172679300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).