2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide

C21H27N5O2S — CID 135773600

IUPAC2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
SMILESCC(C)OCCCNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1
InChIInChI=1S/C21H27N5O2S/c1-14(2)28-11-5-10-22-19(27)13-29-21-25-24-20(26(21)15-8-9-15)17-12-23-18-7-4-3-6-16(17)18/h3-4,6-7,12,14-15,23H,5,8-11,13H2,1-2H3,(H,22,27)
InChIKeyJRRIFBVMTAONMN-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.78
Rot. Bonds10

About 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide

2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide (PubChem CID 135773600) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
PubChem CID135773600
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
SMILESCC(C)OCCCNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1
InChIInChI=1S/C21H27N5O2S/c1-14(2)28-11-5-10-22-19(27)13-29-21-25-24-20(26(21)15-8-9-15)17-12-23-18-7-4-3-6-16(17)18/h3-4,6-7,12,14-15,23H,5,8-11,13H2,1-2H3,(H,22,27)
InChIKeyJRRIFBVMTAONMN-UHFFFAOYSA-N
XLogP3.78
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 135724509
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]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 135724503
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 135939179
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 135939180
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 135724502
N-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide
CID 135558632
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
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 135934068
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 135957850
(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 135840129
N,N-dibutyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135773566

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide?
The IUPAC name of 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide (CID 135773600) is 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide?
The canonical SMILES for 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide is CC(C)OCCCNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1.
What is the InChIKey of 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide?
The InChIKey is JRRIFBVMTAONMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-14(2)28-11-5-10-22-19(27)13-29-21-25-24-20(26(21)15-8-9-15)17-12-23-18-7-4-3-6-16(17)18/h3-4,6-7,12,14-15,23H,5,8-11,13H2,1-2H3,(H,22,27).
What are the key properties of 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide?
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide has a molecular weight of 413.55 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide is sourced from PubChem (CID 135773600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).