4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one

C21H25N5O2S — CID 135680817

IUPAC4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
SMILESO=C(CCCSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N1CCOCC1
InChIInChI=1S/C21H25N5O2S/c27-19(25-9-11-28-12-10-25)6-3-13-29-21-24-23-20(26(21)15-7-8-15)17-14-22-18-5-2-1-4-16(17)18/h1-2,4-5,14-15,22H,3,6-13H2
InChIKeyNIULGSAUYXHVTL-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.49
Rot. Bonds7

About 4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one

4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one (PubChem CID 135680817) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
PubChem CID135680817
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
SMILESO=C(CCCSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N1CCOCC1
InChIInChI=1S/C21H25N5O2S/c27-19(25-9-11-28-12-10-25)6-3-13-29-21-24-23-20(26(21)15-7-8-15)17-14-22-18-5-2-1-4-16(17)18/h1-2,4-5,14-15,22H,3,6-13H2
InChIKeyNIULGSAUYXHVTL-UHFFFAOYSA-N
XLogP3.49
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1255528
N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135724535
3-[4-cyclopropyl-5-(3-methylbut-2-enylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 135687357
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
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]-N-(2-phenylethyl)acetamide
CID 135724509
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 135623257
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 135724502
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-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724598

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one?
The IUPAC name of 4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one (CID 135680817) is 4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for 4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one is O=C(CCCSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N1CCOCC1.
What is the InChIKey of 4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one?
The InChIKey is NIULGSAUYXHVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c27-19(25-9-11-28-12-10-25)6-3-13-29-21-24-23-20(26(21)15-7-8-15)17-14-22-18-5-2-1-4-16(17)18/h1-2,4-5,14-15,22H,3,6-13H2.
What are the key properties of 4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one?
4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one has a molecular weight of 411.53 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 135680817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).