4-[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylindole

C18H15ClN4 — CID 11702545

IUPAC4-[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylindole
SMILESCn1c(-c2ccccc2Cl)nnc1-c1cccc2c1ccn2C
InChIInChI=1S/C18H15ClN4/c1-22-11-10-12-13(7-5-9-16(12)22)17-20-21-18(23(17)2)14-6-3-4-8-15(14)19/h3-11H,1-2H3
InChIKeyIGNNXZFHMSPANF-UHFFFAOYSA-N
MW322.80 g/mol
LogP4.29
Rot. Bonds2

About 4-[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylindole

4-[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylindole (PubChem CID 11702545) has the molecular formula C18H15ClN4 and a molecular weight of 322.80 g/mol. Its IUPAC name is 4-[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylindole.

Molecular Properties

Compound Name4-[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylindole
PubChem CID11702545
Molecular FormulaC18H15ClN4
Molecular Weight322.80 g/mol
Exact Mass322.10
IUPAC Name4-[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylindole
SMILESCn1c(-c2ccccc2Cl)nnc1-c1cccc2c1ccn2C
InChIInChI=1S/C18H15ClN4/c1-22-11-10-12-13(7-5-9-16(12)22)17-20-21-18(23(17)2)14-6-3-4-8-15(14)19/h3-11H,1-2H3
InChIKeyIGNNXZFHMSPANF-UHFFFAOYSA-N
XLogP4.29
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylindole?
The IUPAC name of 4-[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylindole (CID 11702545) is 4-[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylindole.
What is the SMILES notation for 4-[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylindole?
The canonical SMILES for 4-[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylindole is Cn1c(-c2ccccc2Cl)nnc1-c1cccc2c1ccn2C.
What is the InChIKey of 4-[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylindole?
The InChIKey is IGNNXZFHMSPANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4/c1-22-11-10-12-13(7-5-9-16(12)22)17-20-21-18(23(17)2)14-6-3-4-8-15(14)19/h3-11H,1-2H3.
What are the key properties of 4-[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylindole?
4-[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylindole has a molecular weight of 322.80 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylindole is sourced from PubChem (CID 11702545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).