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

C23H31N5OS — CID 135773566

IUPACN,N-dibutyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCCN(CCCC)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1
InChIInChI=1S/C23H31N5OS/c1-3-5-13-27(14-6-4-2)21(29)16-30-23-26-25-22(28(23)17-11-12-17)19-15-24-20-10-8-7-9-18(19)20/h7-10,15,17,24H,3-6,11-14,16H2,1-2H3
InChIKeyCFGGPFMRKWINGO-UHFFFAOYSA-N
MW425.60 g/mol
LogP5.28
Rot. Bonds11

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

N,N-dibutyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 135773566) has the molecular formula C23H31N5OS and a molecular weight of 425.60 g/mol. Its IUPAC name is N,N-dibutyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-dibutyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID135773566
Molecular FormulaC23H31N5OS
Molecular Weight425.60 g/mol
Exact Mass425.22
IUPAC NameN,N-dibutyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCCN(CCCC)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1
InChIInChI=1S/C23H31N5OS/c1-3-5-13-27(14-6-4-2)21(29)16-30-23-26-25-22(28(23)17-11-12-17)19-15-24-20-10-8-7-9-18(19)20/h7-10,15,17,24H,3-6,11-14,16H2,1-2H3
InChIKeyCFGGPFMRKWINGO-UHFFFAOYSA-N
XLogP5.28
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N,N-dibutyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 135773566) is N,N-dibutyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-dibutyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-dibutyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCCN(CCCC)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1.
What is the InChIKey of N,N-dibutyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CFGGPFMRKWINGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5OS/c1-3-5-13-27(14-6-4-2)21(29)16-30-23-26-25-22(28(23)17-11-12-17)19-15-24-20-10-8-7-9-18(19)20/h7-10,15,17,24H,3-6,11-14,16H2,1-2H3.
What are the key properties of N,N-dibutyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N,N-dibutyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 425.60 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135773566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).