3-[4-(2-methylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole

C24H21N5S — CID 137258762

IUPAC3-[4-(2-methylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
SMILESCc1ccccc1-n1c(SCCc2ccncc2)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C24H21N5S/c1-17-6-2-5-9-22(17)29-23(20-16-26-21-8-4-3-7-19(20)21)27-28-24(29)30-15-12-18-10-13-25-14-11-18/h2-11,13-14,16,26H,12,15H2,1H3
InChIKeyNMGZMVUTPVWHJN-UHFFFAOYSA-N
MW411.53 g/mol
LogP5.45
Rot. Bonds6

About 3-[4-(2-methylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole

3-[4-(2-methylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 137258762) has the molecular formula C24H21N5S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-[4-(2-methylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

Compound Name3-[4-(2-methylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
PubChem CID137258762
Molecular FormulaC24H21N5S
Molecular Weight411.53 g/mol
Exact Mass411.15
IUPAC Name3-[4-(2-methylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
SMILESCc1ccccc1-n1c(SCCc2ccncc2)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C24H21N5S/c1-17-6-2-5-9-22(17)29-23(20-16-26-21-8-4-3-7-19(20)21)27-28-24(29)30-15-12-18-10-13-25-14-11-18/h2-11,13-14,16,26H,12,15H2,1H3
InChIKeyNMGZMVUTPVWHJN-UHFFFAOYSA-N
XLogP5.45
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(2-methylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole with MolForge

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Related Compounds

ethyl N-[2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 135833262
2-ethyl-4-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 135620383
2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 137290150
1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16536255
N-(2-ethylphenyl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136969236
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
7-chloro-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135729969
N-(cyclopropylmethyl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2429505
3-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 2233186
3-[4-(4-chlorophenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 135558130
3-[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 5064385
3-[4-(2-propan-2-ylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 46678753

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
The IUPAC name of 3-[4-(2-methylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole (CID 137258762) is 3-[4-(2-methylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole.
What is the SMILES notation for 3-[4-(2-methylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
The canonical SMILES for 3-[4-(2-methylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole is Cc1ccccc1-n1c(SCCc2ccncc2)nnc1-c1c[nH]c2ccccc12.
What is the InChIKey of 3-[4-(2-methylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
The InChIKey is NMGZMVUTPVWHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5S/c1-17-6-2-5-9-22(17)29-23(20-16-26-21-8-4-3-7-19(20)21)27-28-24(29)30-15-12-18-10-13-25-14-11-18/h2-11,13-14,16,26H,12,15H2,1H3.
What are the key properties of 3-[4-(2-methylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
3-[4-(2-methylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 411.53 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 137258762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).