2-ethyl-4-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

C23H21N5S2 — CID 135620383

IUPAC2-ethyl-4-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCCc1nc(CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2C)cs1
InChIInChI=1S/C23H21N5S2/c1-3-21-25-16(13-29-21)14-30-23-27-26-22(28(23)20-11-7-4-8-15(20)2)18-12-24-19-10-6-5-9-17(18)19/h4-13,24H,3,14H2,1-2H3
InChIKeyQLWABMJZKZSWGU-UHFFFAOYSA-N
MW431.59 g/mol
LogP6.04
Rot. Bonds6

About 2-ethyl-4-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

2-ethyl-4-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 135620383) has the molecular formula C23H21N5S2 and a molecular weight of 431.59 g/mol. Its IUPAC name is 2-ethyl-4-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-ethyl-4-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID135620383
Molecular FormulaC23H21N5S2
Molecular Weight431.59 g/mol
Exact Mass431.12
IUPAC Name2-ethyl-4-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCCc1nc(CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2C)cs1
InChIInChI=1S/C23H21N5S2/c1-3-21-25-16(13-29-21)14-30-23-27-26-22(28(23)20-11-7-4-8-15(20)2)18-12-24-19-10-6-5-9-17(18)19/h4-13,24H,3,14H2,1-2H3
InChIKeyQLWABMJZKZSWGU-UHFFFAOYSA-N
XLogP6.04
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.59
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-ethyl-4-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole with MolForge

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Related Compounds

3-[4-(2-methylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 137258762
ethyl N-[2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 135833262
N-(2-ethylphenyl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136969236
7-chloro-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135729969
2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 137290150
N-(cyclopropylmethyl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2429505
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2116333
3-[4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 5061070
N-[4-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 136969451
2-(2-chlorophenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 40550255
3-[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 5064385
1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16536255

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-ethyl-4-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 135620383) is 2-ethyl-4-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-ethyl-4-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-ethyl-4-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is CCc1nc(CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2C)cs1.
What is the InChIKey of 2-ethyl-4-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is QLWABMJZKZSWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5S2/c1-3-21-25-16(13-29-21)14-30-23-27-26-22(28(23)20-11-7-4-8-15(20)2)18-12-24-19-10-6-5-9-17(18)19/h4-13,24H,3,14H2,1-2H3.
What are the key properties of 2-ethyl-4-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-ethyl-4-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 431.59 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 135620383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).