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

C18H20N4S — CID 135687357

IUPAC3-[4-cyclopropyl-5-(3-methylbut-2-enylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
SMILESCC(C)=CCSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1
InChIInChI=1S/C18H20N4S/c1-12(2)9-10-23-18-21-20-17(22(18)13-7-8-13)15-11-19-16-6-4-3-5-14(15)16/h3-6,9,11,13,19H,7-8,10H2,1-2H3
InChIKeyOSIZHXIFUHKMSA-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.82
Rot. Bonds5

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

3-[4-cyclopropyl-5-(3-methylbut-2-enylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 135687357) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-(3-methylbut-2-enylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-(3-methylbut-2-enylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
PubChem CID135687357
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Name3-[4-cyclopropyl-5-(3-methylbut-2-enylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
SMILESCC(C)=CCSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1
InChIInChI=1S/C18H20N4S/c1-12(2)9-10-23-18-21-20-17(22(18)13-7-8-13)15-11-19-16-6-4-3-5-14(15)16/h3-6,9,11,13,19H,7-8,10H2,1-2H3
InChIKeyOSIZHXIFUHKMSA-UHFFFAOYSA-N
XLogP4.82
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135724535
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-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 135623390
3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 135623263
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 135724503
N,N-dibutyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135773566
3-[4-cyclopropyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724695
3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724601
3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724598
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 135724690
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 135558675
N-[(1R)-1-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 136847884

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-(3-methylbut-2-enylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
The IUPAC name of 3-[4-cyclopropyl-5-(3-methylbut-2-enylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole (CID 135687357) is 3-[4-cyclopropyl-5-(3-methylbut-2-enylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole.
What is the SMILES notation for 3-[4-cyclopropyl-5-(3-methylbut-2-enylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
The canonical SMILES for 3-[4-cyclopropyl-5-(3-methylbut-2-enylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole is CC(C)=CCSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1.
What is the InChIKey of 3-[4-cyclopropyl-5-(3-methylbut-2-enylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
The InChIKey is OSIZHXIFUHKMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-12(2)9-10-23-18-21-20-17(22(18)13-7-8-13)15-11-19-16-6-4-3-5-14(15)16/h3-6,9,11,13,19H,7-8,10H2,1-2H3.
What are the key properties of 3-[4-cyclopropyl-5-(3-methylbut-2-enylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
3-[4-cyclopropyl-5-(3-methylbut-2-enylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 324.45 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-(3-methylbut-2-enylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 135687357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).