3-[4-[[(2R)-oxolan-2-yl]methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]-1H-indole

C18H20N4OS — CID 135925861

IUPAC3-[4-[[(2R)-oxolan-2-yl]methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]-1H-indole
SMILESC=CCSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1
InChIInChI=1S/C18H20N4OS/c1-2-10-24-18-21-20-17(22(18)12-13-6-5-9-23-13)15-11-19-16-8-4-3-7-14(15)16/h2-4,7-8,11,13,19H,1,5-6,9-10,12H2/t13-/m1/s1
InChIKeyVAIWRJIRKHDWQH-CYBMUJFWSA-N
MW340.45 g/mol
LogP3.88
Rot. Bonds6

About 3-[4-[[(2R)-oxolan-2-yl]methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]-1H-indole

3-[4-[[(2R)-oxolan-2-yl]methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 135925861) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 3-[4-[[(2R)-oxolan-2-yl]methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

Compound Name3-[4-[[(2R)-oxolan-2-yl]methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]-1H-indole
PubChem CID135925861
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name3-[4-[[(2R)-oxolan-2-yl]methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]-1H-indole
SMILESC=CCSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1
InChIInChI=1S/C18H20N4OS/c1-2-10-24-18-21-20-17(22(18)12-13-6-5-9-23-13)15-11-19-16-8-4-3-7-14(15)16/h2-4,7-8,11,13,19H,1,5-6,9-10,12H2/t13-/m1/s1
InChIKeyVAIWRJIRKHDWQH-CYBMUJFWSA-N
XLogP3.88
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[[(2R)-oxolan-2-yl]methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]-1H-indole with MolForge

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Related Compounds

2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 135833257
2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 135907540
(3R)-3-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 135940555
N-(3,5-dimethylphenyl)-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135733958
5-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole
CID 137272315
3-[4-cyclopropyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724695
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2122399
methyl 2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 135914895
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
7-hydroxy-4-[[5-(1H-indol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one
CID 135938383
N-(5-chloro-2-cyanophenyl)-2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136865666
3-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 78761722

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2R)-oxolan-2-yl]methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]-1H-indole?
The IUPAC name of 3-[4-[[(2R)-oxolan-2-yl]methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]-1H-indole (CID 135925861) is 3-[4-[[(2R)-oxolan-2-yl]methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]-1H-indole.
What is the SMILES notation for 3-[4-[[(2R)-oxolan-2-yl]methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]-1H-indole?
The canonical SMILES for 3-[4-[[(2R)-oxolan-2-yl]methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]-1H-indole is C=CCSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1.
What is the InChIKey of 3-[4-[[(2R)-oxolan-2-yl]methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]-1H-indole?
The InChIKey is VAIWRJIRKHDWQH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-2-10-24-18-21-20-17(22(18)12-13-6-5-9-23-13)15-11-19-16-8-4-3-7-14(15)16/h2-4,7-8,11,13,19H,1,5-6,9-10,12H2/t13-/m1/s1.
What are the key properties of 3-[4-[[(2R)-oxolan-2-yl]methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]-1H-indole?
3-[4-[[(2R)-oxolan-2-yl]methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 340.45 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2R)-oxolan-2-yl]methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 135925861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).