3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole

C21H19ClN4OS — CID 135558539

IUPAC3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole
SMILESCOc1ccc(Cl)cc1CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1
InChIInChI=1S/C21H19ClN4OS/c1-27-19-9-6-14(22)10-13(19)12-28-21-25-24-20(26(21)15-7-8-15)17-11-23-18-5-3-2-4-16(17)18/h2-6,9-11,15,23H,7-8,12H2,1H3
InChIKeyIXTQKSWYOYXMFT-UHFFFAOYSA-N
MW410.93 g/mol
LogP5.72
Rot. Bonds6

About 3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole

3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 135558539) has the molecular formula C21H19ClN4OS and a molecular weight of 410.93 g/mol. Its IUPAC name is 3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

Compound Name3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole
PubChem CID135558539
Molecular FormulaC21H19ClN4OS
Molecular Weight410.93 g/mol
Exact Mass410.10
IUPAC Name3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole
SMILESCOc1ccc(Cl)cc1CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1
InChIInChI=1S/C21H19ClN4OS/c1-27-19-9-6-14(22)10-13(19)12-28-21-25-24-20(26(21)15-7-8-15)17-11-23-18-5-3-2-4-16(17)18/h2-6,9-11,15,23H,7-8,12H2,1H3
InChIKeyIXTQKSWYOYXMFT-UHFFFAOYSA-N
XLogP5.72
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole with MolForge

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Related Compounds

3-[4-cyclopropyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135558697
3-[5-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole
CID 135558754
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
CID 9204050
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 135558784
3-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 135623390
2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 135588019
3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724601
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 135623366
1-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-4-methylpiperidine
CID 55496743
3-[4-cyclopropyl-5-(3-methylbut-2-enylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 135687357
3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 135623263
3-[4-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724592

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole?
The IUPAC name of 3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole (CID 135558539) is 3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole.
What is the SMILES notation for 3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole?
The canonical SMILES for 3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole is COc1ccc(Cl)cc1CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1.
What is the InChIKey of 3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole?
The InChIKey is IXTQKSWYOYXMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4OS/c1-27-19-9-6-14(22)10-13(19)12-28-21-25-24-20(26(21)15-7-8-15)17-11-23-18-5-3-2-4-16(17)18/h2-6,9-11,15,23H,7-8,12H2,1H3.
What are the key properties of 3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole?
3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 410.93 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 135558539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).