3-bromo-4,5,6,7-tetramethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]indole

C16H19BrN4 — CID 22948913

IUPAC3-bromo-4,5,6,7-tetramethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]indole
SMILESCc1c(C)c(C)c2c(c(Br)cn2Cc2ncn(C)n2)c1C
InChIInChI=1S/C16H19BrN4/c1-9-10(2)12(4)16-15(11(9)3)13(17)6-21(16)7-14-18-8-20(5)19-14/h6,8H,7H2,1-5H3
InChIKeyYBIQJOKWLXZLRV-UHFFFAOYSA-N
MW347.26 g/mol
LogP3.81
Rot. Bonds2

About 3-bromo-4,5,6,7-tetramethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]indole

3-bromo-4,5,6,7-tetramethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]indole (PubChem CID 22948913) has the molecular formula C16H19BrN4 and a molecular weight of 347.26 g/mol. Its IUPAC name is 3-bromo-4,5,6,7-tetramethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]indole.

Molecular Properties

Compound Name3-bromo-4,5,6,7-tetramethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]indole
PubChem CID22948913
Molecular FormulaC16H19BrN4
Molecular Weight347.26 g/mol
Exact Mass346.08
IUPAC Name3-bromo-4,5,6,7-tetramethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]indole
SMILESCc1c(C)c(C)c2c(c(Br)cn2Cc2ncn(C)n2)c1C
InChIInChI=1S/C16H19BrN4/c1-9-10(2)12(4)16-15(11(9)3)13(17)6-21(16)7-14-18-8-20(5)19-14/h6,8H,7H2,1-5H3
InChIKeyYBIQJOKWLXZLRV-UHFFFAOYSA-N
XLogP3.81
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4,5,6,7-pentamethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]indazole
CID 22948906
4,5,6,7-tetramethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]indole
CID 22948920
3,4,5,6,7-pentamethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)indole
CID 22948905
3-[[2,5-dimethyl-3-(2,3,4,5,6-pentamethylphenyl)pyrrol-1-yl]methyl]-1-methyl-1,2,4-triazole
CID 22948900
6-methyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-oxopyridine-3-carboxylic acid
CID 114207634
(1-methyl-1,2,4-triazol-3-yl)methanesulfonamide
CID 155678790
1-methyl-3-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]-1,2,4-triazole
CID 171500959
7-bromo-5-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1H-quinazoline-2,4-dione
CID 172537931
1-(3,5-dibromo-2-pyridinyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 113428371
2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
CID 59539259
3-bromo-5-(hydroxymethyl)-2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106002402
1-methyl-3-(2-pyrrol-1-ylethyl)-1,2,4-triazole
CID 80686951

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4,5,6,7-tetramethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]indole?
The IUPAC name of 3-bromo-4,5,6,7-tetramethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]indole (CID 22948913) is 3-bromo-4,5,6,7-tetramethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]indole.
What is the SMILES notation for 3-bromo-4,5,6,7-tetramethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]indole?
The canonical SMILES for 3-bromo-4,5,6,7-tetramethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]indole is Cc1c(C)c(C)c2c(c(Br)cn2Cc2ncn(C)n2)c1C.
What is the InChIKey of 3-bromo-4,5,6,7-tetramethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]indole?
The InChIKey is YBIQJOKWLXZLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4/c1-9-10(2)12(4)16-15(11(9)3)13(17)6-21(16)7-14-18-8-20(5)19-14/h6,8H,7H2,1-5H3.
What are the key properties of 3-bromo-4,5,6,7-tetramethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]indole?
3-bromo-4,5,6,7-tetramethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]indole has a molecular weight of 347.26 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,5,6,7-tetramethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]indole is sourced from PubChem (CID 22948913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).