N-butyl-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H27N5O2S — CID 3936963

IUPACN-butyl-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1CC1CCCO1
InChIInChI=1S/C21H27N5O2S/c1-2-3-10-22-19(27)14-29-21-25-24-20(26(21)13-15-7-6-11-28-15)17-12-23-18-9-5-4-8-16(17)18/h4-5,8-9,12,15,23H,2-3,6-7,10-11,13-14H2,1H3,(H,22,27)
InChIKeyCRBGBIUBPXUCEH-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.61
Rot. Bonds9

About N-butyl-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-butyl-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3936963) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is N-butyl-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3936963
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC NameN-butyl-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1CC1CCCO1
InChIInChI=1S/C21H27N5O2S/c1-2-3-10-22-19(27)14-29-21-25-24-20(26(21)13-15-7-6-11-28-15)17-12-23-18-9-5-4-8-16(17)18/h4-5,8-9,12,15,23H,2-3,6-7,10-11,13-14H2,1H3,(H,22,27)
InChIKeyCRBGBIUBPXUCEH-UHFFFAOYSA-N
XLogP3.61
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.61
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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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-butyl-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3936963) is N-butyl-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-butyl-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-butyl-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCCNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1CC1CCCO1.
What is the InChIKey of N-butyl-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CRBGBIUBPXUCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-2-3-10-22-19(27)14-29-21-25-24-20(26(21)13-15-7-6-11-28-15)17-12-23-18-9-5-4-8-16(17)18/h4-5,8-9,12,15,23H,2-3,6-7,10-11,13-14H2,1H3,(H,22,27).
What are the key properties of N-butyl-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-butyl-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 413.55 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3936963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).