6-chloro-3-[5-methyl-2-(oxan-3-yl)-1,2,4-triazol-3-yl]-1H-indole

C16H17ClN4O — CID 167832231

IUPAC6-chloro-3-[5-methyl-2-(oxan-3-yl)-1,2,4-triazol-3-yl]-1H-indole
SMILESCc1nc(-c2c[nH]c3cc(Cl)ccc23)n(C2CCCOC2)n1
InChIInChI=1S/C16H17ClN4O/c1-10-19-16(21(20-10)12-3-2-6-22-9-12)14-8-18-15-7-11(17)4-5-13(14)15/h4-5,7-8,12,18H,2-3,6,9H2,1H3
InChIKeyDBEVTQOXWROBIW-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.74
Rot. Bonds2

About 6-chloro-3-[5-methyl-2-(oxan-3-yl)-1,2,4-triazol-3-yl]-1H-indole

6-chloro-3-[5-methyl-2-(oxan-3-yl)-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 167832231) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is 6-chloro-3-[5-methyl-2-(oxan-3-yl)-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

Compound Name6-chloro-3-[5-methyl-2-(oxan-3-yl)-1,2,4-triazol-3-yl]-1H-indole
PubChem CID167832231
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name6-chloro-3-[5-methyl-2-(oxan-3-yl)-1,2,4-triazol-3-yl]-1H-indole
SMILESCc1nc(-c2c[nH]c3cc(Cl)ccc23)n(C2CCCOC2)n1
InChIInChI=1S/C16H17ClN4O/c1-10-19-16(21(20-10)12-3-2-6-22-9-12)14-8-18-15-7-11(17)4-5-13(14)15/h4-5,7-8,12,18H,2-3,6,9H2,1H3
InChIKeyDBEVTQOXWROBIW-UHFFFAOYSA-N
XLogP3.74
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-3-[5-methyl-2-(oxan-3-yl)-1,2,4-triazol-3-yl]-1H-indole 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 6-chloro-3-[5-methyl-2-(oxan-3-yl)-1,2,4-triazol-3-yl]-1H-indole?
The IUPAC name of 6-chloro-3-[5-methyl-2-(oxan-3-yl)-1,2,4-triazol-3-yl]-1H-indole (CID 167832231) is 6-chloro-3-[5-methyl-2-(oxan-3-yl)-1,2,4-triazol-3-yl]-1H-indole.
What is the SMILES notation for 6-chloro-3-[5-methyl-2-(oxan-3-yl)-1,2,4-triazol-3-yl]-1H-indole?
The canonical SMILES for 6-chloro-3-[5-methyl-2-(oxan-3-yl)-1,2,4-triazol-3-yl]-1H-indole is Cc1nc(-c2c[nH]c3cc(Cl)ccc23)n(C2CCCOC2)n1.
What is the InChIKey of 6-chloro-3-[5-methyl-2-(oxan-3-yl)-1,2,4-triazol-3-yl]-1H-indole?
The InChIKey is DBEVTQOXWROBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-10-19-16(21(20-10)12-3-2-6-22-9-12)14-8-18-15-7-11(17)4-5-13(14)15/h4-5,7-8,12,18H,2-3,6,9H2,1H3.
What are the key properties of 6-chloro-3-[5-methyl-2-(oxan-3-yl)-1,2,4-triazol-3-yl]-1H-indole?
6-chloro-3-[5-methyl-2-(oxan-3-yl)-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 316.79 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[5-methyl-2-(oxan-3-yl)-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 167832231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).