4-[2,5-dimethyl-3-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]-N,N-dimethylaniline

C17H20N6 — CID 740296

IUPAC4-[2,5-dimethyl-3-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]-N,N-dimethylaniline
SMILESCc1cc(C=Nn2cnnc2)c(C)n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C17H20N6/c1-13-9-15(10-20-22-11-18-19-12-22)14(2)23(13)17-7-5-16(6-8-17)21(3)4/h5-12H,1-4H3
InChIKeyVLZNCISBKDHTJY-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.63
Rot. Bonds4

About 4-[2,5-dimethyl-3-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]-N,N-dimethylaniline

4-[2,5-dimethyl-3-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]-N,N-dimethylaniline (PubChem CID 740296) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is 4-[2,5-dimethyl-3-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2,5-dimethyl-3-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]-N,N-dimethylaniline
PubChem CID740296
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name4-[2,5-dimethyl-3-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]-N,N-dimethylaniline
SMILESCc1cc(C=Nn2cnnc2)c(C)n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C17H20N6/c1-13-9-15(10-20-22-11-18-19-12-22)14(2)23(13)17-7-5-16(6-8-17)21(3)4/h5-12H,1-4H3
InChIKeyVLZNCISBKDHTJY-UHFFFAOYSA-N
XLogP2.63
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 806451
N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 1365188
N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126249831
(4E)-4-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6372846
N,N-dimethyl-4-[(E)-3-(1,2,4-triazol-4-ylimino)prop-1-enyl]aniline
CID 129440443
N-[(E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-1-carboxamide
CID 6879681
3-acetamido-N-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 3999217
6-bromo-3-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126292092
(5Z)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1364091
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126216358
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]methanimine
CID 2321774
(5Z)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583599

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-3-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[2,5-dimethyl-3-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]-N,N-dimethylaniline (CID 740296) is 4-[2,5-dimethyl-3-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2,5-dimethyl-3-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2,5-dimethyl-3-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]-N,N-dimethylaniline is Cc1cc(C=Nn2cnnc2)c(C)n1-c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[2,5-dimethyl-3-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]-N,N-dimethylaniline?
The InChIKey is VLZNCISBKDHTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6/c1-13-9-15(10-20-22-11-18-19-12-22)14(2)23(13)17-7-5-16(6-8-17)21(3)4/h5-12H,1-4H3.
What are the key properties of 4-[2,5-dimethyl-3-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]-N,N-dimethylaniline?
4-[2,5-dimethyl-3-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]-N,N-dimethylaniline has a molecular weight of 308.39 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-3-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]-N,N-dimethylaniline is sourced from PubChem (CID 740296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).