N,N-dimethyl-4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]aniline

C15H16N6 — CID 752224

IUPACN,N-dimethyl-4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]aniline
SMILESCN(C)c1ccc(-n2cccc2C=Nn2cnnc2)cc1
InChIInChI=1S/C15H16N6/c1-19(2)13-5-7-14(8-6-13)21-9-3-4-15(21)10-18-20-11-16-17-12-20/h3-12H,1-2H3
InChIKeyHSBYKHDWGSSUHB-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.02
Rot. Bonds4

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

N,N-dimethyl-4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]aniline (PubChem CID 752224) has the molecular formula C15H16N6 and a molecular weight of 280.34 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]aniline
PubChem CID752224
Molecular FormulaC15H16N6
Molecular Weight280.34 g/mol
Exact Mass280.14
IUPAC NameN,N-dimethyl-4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]aniline
SMILESCN(C)c1ccc(-n2cccc2C=Nn2cnnc2)cc1
InChIInChI=1S/C15H16N6/c1-19(2)13-5-7-14(8-6-13)21-9-3-4-15(21)10-18-20-11-16-17-12-20/h3-12H,1-2H3
InChIKeyHSBYKHDWGSSUHB-UHFFFAOYSA-N
XLogP2.02
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.02
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': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]aniline (CID 752224) is N,N-dimethyl-4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]aniline is CN(C)c1ccc(-n2cccc2C=Nn2cnnc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]aniline?
The InChIKey is HSBYKHDWGSSUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6/c1-19(2)13-5-7-14(8-6-13)21-9-3-4-15(21)10-18-20-11-16-17-12-20/h3-12H,1-2H3.
What are the key properties of N,N-dimethyl-4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]aniline?
N,N-dimethyl-4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]aniline has a molecular weight of 280.34 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-(1,2,4-triazol-4-yliminomethyl)pyrrol-1-yl]aniline is sourced from PubChem (CID 752224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).