3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]-1H-indole;hydrochloride

C18H17ClN4 — CID 163988747

IUPAC3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]-1H-indole;hydrochloride
SMILESCc1ccccc1-c1nc(-c2c[nH]c3ccccc23)nn1C.Cl
InChIInChI=1S/C18H16N4.ClH/c1-12-7-3-4-8-13(12)18-20-17(21-22(18)2)15-11-19-16-10-6-5-9-14(15)16;/h3-11,19H,1-2H3;1H
InChIKeyTYRFLDHMWAMBMS-UHFFFAOYSA-N
MW324.82 g/mol
LogP4.36
Rot. Bonds2

About 3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]-1H-indole;hydrochloride

3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]-1H-indole;hydrochloride (PubChem CID 163988747) has the molecular formula C18H17ClN4 and a molecular weight of 324.82 g/mol. Its IUPAC name is 3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]-1H-indole;hydrochloride.

Molecular Properties

Compound Name3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]-1H-indole;hydrochloride
PubChem CID163988747
Molecular FormulaC18H17ClN4
Molecular Weight324.82 g/mol
Exact Mass324.11
IUPAC Name3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]-1H-indole;hydrochloride
SMILESCc1ccccc1-c1nc(-c2c[nH]c3ccccc23)nn1C.Cl
InChIInChI=1S/C18H16N4.ClH/c1-12-7-3-4-8-13(12)18-20-17(21-22(18)2)15-11-19-16-10-6-5-9-14(15)16;/h3-11,19H,1-2H3;1H
InChIKeyTYRFLDHMWAMBMS-UHFFFAOYSA-N
XLogP4.36
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.82
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-cyclobutyl-1-methyl-1,2,4-triazol-3-yl)-1H-indole
CID 137108562
2-(1H-indol-3-yl)-[1,2,4]triazolo[1,5-a]pyridine
CID 175946267
2-(1H-indol-3-yl)quinoline;2-(7-methyl-1H-indol-3-yl)quinoline
CID 144941135
6-(1H-indol-3-yl)-1,3,5-triazine-2,4-diamine
CID 14358165
4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)-1,3-dihydrobenzimidazol-2-one
CID 167843149
5-(1H-indol-3-yl)-N,1-dimethylpyrazol-3-amine
CID 136995821
(3S)-N-[2-[5-(1H-indol-3-yl)-2-methyl-1,2,4-triazol-3-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 136696875
4-[3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidin-4-ol
CID 137205337
5-(azetidin-3-yl)-1-methyl-3-(2-methylphenyl)-1,2,4-triazole
CID 84692015
3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-dione
CID 2400
3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-diol
CID 91429863
3-(1-methylpyrazol-4-yl)-1H-indole
CID 118064780

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]-1H-indole;hydrochloride?
The IUPAC name of 3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]-1H-indole;hydrochloride (CID 163988747) is 3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]-1H-indole;hydrochloride.
What is the SMILES notation for 3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]-1H-indole;hydrochloride?
The canonical SMILES for 3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]-1H-indole;hydrochloride is Cc1ccccc1-c1nc(-c2c[nH]c3ccccc23)nn1C.Cl.
What is the InChIKey of 3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]-1H-indole;hydrochloride?
The InChIKey is TYRFLDHMWAMBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4.ClH/c1-12-7-3-4-8-13(12)18-20-17(21-22(18)2)15-11-19-16-10-6-5-9-14(15)16;/h3-11,19H,1-2H3;1H.
What are the key properties of 3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]-1H-indole;hydrochloride?
3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]-1H-indole;hydrochloride has a molecular weight of 324.82 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]-1H-indole;hydrochloride is sourced from PubChem (CID 163988747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).