3-[4-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole

C22H22N4OS — CID 135724592

IUPAC3-[4-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
SMILESCc1cccc(OCCSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c1
InChIInChI=1S/C22H22N4OS/c1-15-5-4-6-17(13-15)27-11-12-28-22-25-24-21(26(22)16-9-10-16)19-14-23-20-8-3-2-7-18(19)20/h2-8,13-14,16,23H,9-12H2,1H3
InChIKeyQKQJOUQHTRRWQS-UHFFFAOYSA-N
MW390.51 g/mol
LogP5.24
Rot. Bonds7

About 3-[4-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole

3-[4-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 135724592) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
PubChem CID135724592
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name3-[4-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
SMILESCc1cccc(OCCSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c1
InChIInChI=1S/C22H22N4OS/c1-15-5-4-6-17(13-15)27-11-12-28-22-25-24-21(26(22)16-9-10-16)19-14-23-20-8-3-2-7-18(19)20/h2-8,13-14,16,23H,9-12H2,1H3
InChIKeyQKQJOUQHTRRWQS-UHFFFAOYSA-N
XLogP5.24
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724598
3-[4-cyclopropyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135558697
3-[4-cyclopropyl-5-(3-methylbut-2-enylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 135687357
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 135623366
3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724601
3-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 135623390
4-cyclopropyl-3-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole
CID 112775742
3-[5-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole
CID 135558754
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 135724503
3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 135623263
3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole
CID 135558539
N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135724535

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?
The IUPAC name of 3-[4-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole (CID 135724592) is 3-[4-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole.
What is the SMILES notation for 3-[4-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?
The canonical SMILES for 3-[4-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole is Cc1cccc(OCCSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c1.
What is the InChIKey of 3-[4-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?
The InChIKey is QKQJOUQHTRRWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-15-5-4-6-17(13-15)27-11-12-28-22-25-24-21(26(22)16-9-10-16)19-14-23-20-8-3-2-7-18(19)20/h2-8,13-14,16,23H,9-12H2,1H3.
What are the key properties of 3-[4-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?
3-[4-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 390.51 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 135724592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).