1,5-dimethyl-4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]pyrrole-2-carbonitrile

C16H16N6 — CID 75432402

IUPAC1,5-dimethyl-4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CNc2cccc(-c3ncn[nH]3)c2)cc(C#N)n1C
InChIInChI=1S/C16H16N6/c1-11-13(7-15(8-17)22(11)2)9-18-14-5-3-4-12(6-14)16-19-10-20-21-16/h3-7,10,18H,9H2,1-2H3,(H,19,20,21)
InChIKeyCHUALQUGSAGTMO-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.60
Rot. Bonds4

About 1,5-dimethyl-4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]pyrrole-2-carbonitrile

1,5-dimethyl-4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]pyrrole-2-carbonitrile (PubChem CID 75432402) has the molecular formula C16H16N6 and a molecular weight of 292.35 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]pyrrole-2-carbonitrile
PubChem CID75432402
Molecular FormulaC16H16N6
Molecular Weight292.35 g/mol
Exact Mass292.14
IUPAC Name1,5-dimethyl-4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CNc2cccc(-c3ncn[nH]3)c2)cc(C#N)n1C
InChIInChI=1S/C16H16N6/c1-11-13(7-15(8-17)22(11)2)9-18-14-5-3-4-12(6-14)16-19-10-20-21-16/h3-7,10,18H,9H2,1-2H3,(H,19,20,21)
InChIKeyCHUALQUGSAGTMO-UHFFFAOYSA-N
XLogP2.60
TPSA82.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1,5-dimethyl-4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]pyrrole-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1,5-dimethyl-4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]pyrrole-2-carbonitrile (CID 75432402) is 1,5-dimethyl-4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1,5-dimethyl-4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]pyrrole-2-carbonitrile is Cc1c(CNc2cccc(-c3ncn[nH]3)c2)cc(C#N)n1C.
What is the InChIKey of 1,5-dimethyl-4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]pyrrole-2-carbonitrile?
The InChIKey is CHUALQUGSAGTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6/c1-11-13(7-15(8-17)22(11)2)9-18-14-5-3-4-12(6-14)16-19-10-20-21-16/h3-7,10,18H,9H2,1-2H3,(H,19,20,21).
What are the key properties of 1,5-dimethyl-4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]pyrrole-2-carbonitrile?
1,5-dimethyl-4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]pyrrole-2-carbonitrile has a molecular weight of 292.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 75432402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).