3-[[2,5-dimethyl-3-(2,3,4,5,6-pentamethylphenyl)pyrrol-1-yl]methyl]-1-methyl-1,2,4-triazole

C21H28N4 — CID 22948900

IUPAC3-[[2,5-dimethyl-3-(2,3,4,5,6-pentamethylphenyl)pyrrol-1-yl]methyl]-1-methyl-1,2,4-triazole
SMILESCc1c(C)c(C)c(-c2cc(C)n(Cc3ncn(C)n3)c2C)c(C)c1C
InChIInChI=1S/C21H28N4/c1-12-9-19(18(7)25(12)10-20-22-11-24(8)23-20)21-16(5)14(3)13(2)15(4)17(21)6/h9,11H,10H2,1-8H3
InChIKeyBMGKTIXIZYHADW-UHFFFAOYSA-N
MW336.48 g/mol
LogP4.49
Rot. Bonds3

About 3-[[2,5-dimethyl-3-(2,3,4,5,6-pentamethylphenyl)pyrrol-1-yl]methyl]-1-methyl-1,2,4-triazole

3-[[2,5-dimethyl-3-(2,3,4,5,6-pentamethylphenyl)pyrrol-1-yl]methyl]-1-methyl-1,2,4-triazole (PubChem CID 22948900) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is 3-[[2,5-dimethyl-3-(2,3,4,5,6-pentamethylphenyl)pyrrol-1-yl]methyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[2,5-dimethyl-3-(2,3,4,5,6-pentamethylphenyl)pyrrol-1-yl]methyl]-1-methyl-1,2,4-triazole
PubChem CID22948900
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC Name3-[[2,5-dimethyl-3-(2,3,4,5,6-pentamethylphenyl)pyrrol-1-yl]methyl]-1-methyl-1,2,4-triazole
SMILESCc1c(C)c(C)c(-c2cc(C)n(Cc3ncn(C)n3)c2C)c(C)c1C
InChIInChI=1S/C21H28N4/c1-12-9-19(18(7)25(12)10-20-22-11-24(8)23-20)21-16(5)14(3)13(2)15(4)17(21)6/h9,11H,10H2,1-8H3
InChIKeyBMGKTIXIZYHADW-UHFFFAOYSA-N
XLogP4.49
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-dimethyl-3-(2,3,4,5,6-pentamethylphenyl)pyrrol-1-yl]methyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 3-[[2,5-dimethyl-3-(2,3,4,5,6-pentamethylphenyl)pyrrol-1-yl]methyl]-1-methyl-1,2,4-triazole (CID 22948900) is 3-[[2,5-dimethyl-3-(2,3,4,5,6-pentamethylphenyl)pyrrol-1-yl]methyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[[2,5-dimethyl-3-(2,3,4,5,6-pentamethylphenyl)pyrrol-1-yl]methyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-[[2,5-dimethyl-3-(2,3,4,5,6-pentamethylphenyl)pyrrol-1-yl]methyl]-1-methyl-1,2,4-triazole is Cc1c(C)c(C)c(-c2cc(C)n(Cc3ncn(C)n3)c2C)c(C)c1C.
What is the InChIKey of 3-[[2,5-dimethyl-3-(2,3,4,5,6-pentamethylphenyl)pyrrol-1-yl]methyl]-1-methyl-1,2,4-triazole?
The InChIKey is BMGKTIXIZYHADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4/c1-12-9-19(18(7)25(12)10-20-22-11-24(8)23-20)21-16(5)14(3)13(2)15(4)17(21)6/h9,11H,10H2,1-8H3.
What are the key properties of 3-[[2,5-dimethyl-3-(2,3,4,5,6-pentamethylphenyl)pyrrol-1-yl]methyl]-1-methyl-1,2,4-triazole?
3-[[2,5-dimethyl-3-(2,3,4,5,6-pentamethylphenyl)pyrrol-1-yl]methyl]-1-methyl-1,2,4-triazole has a molecular weight of 336.48 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-dimethyl-3-(2,3,4,5,6-pentamethylphenyl)pyrrol-1-yl]methyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 22948900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).