3-(diethylamino)-N-[[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide

C19H28N6O2S — CID 25032440

IUPAC3-(diethylamino)-N-[[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide
SMILESCCN(CC)CCCS(=O)(=O)NCc1n[nH]c(Cc2c[nH]c3ccccc23)n1
InChIInChI=1S/C19H28N6O2S/c1-3-25(4-2)10-7-11-28(26,27)21-14-19-22-18(23-24-19)12-15-13-20-17-9-6-5-8-16(15)17/h5-6,8-9,13,20-21H,3-4,7,10-12,14H2,1-2H3,(H,22,23,24)
InChIKeyMWOHHMCUQYTCHL-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.03
Rot. Bonds11

About 3-(diethylamino)-N-[[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide

3-(diethylamino)-N-[[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide (PubChem CID 25032440) has the molecular formula C19H28N6O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 3-(diethylamino)-N-[[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-(diethylamino)-N-[[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide
PubChem CID25032440
Molecular FormulaC19H28N6O2S
Molecular Weight404.54 g/mol
Exact Mass404.20
IUPAC Name3-(diethylamino)-N-[[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide
SMILESCCN(CC)CCCS(=O)(=O)NCc1n[nH]c(Cc2c[nH]c3ccccc23)n1
InChIInChI=1S/C19H28N6O2S/c1-3-25(4-2)10-7-11-28(26,27)21-14-19-22-18(23-24-19)12-15-13-20-17-9-6-5-8-16(15)17/h5-6,8-9,13,20-21H,3-4,7,10-12,14H2,1-2H3,(H,22,23,24)
InChIKeyMWOHHMCUQYTCHL-UHFFFAOYSA-N
XLogP2.03
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(diethylamino)-N-[[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide with MolForge

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Related Compounds

3-(diethylamino)-N-[(1R)-1-[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide
CID 67241044
N-(1H-indol-3-ylmethyl)-3-phenylpropane-1-sulfonamide
CID 110357490
2-(1H-indol-3-yl)-N,N-dimethylethanamine;N-(5-sulfanylpentyl)ethanesulfonamide
CID 91578636
N',N'-diethyl-N-[2-(1H-indol-3-yl)ethyl]ethane-1,2-diamine
CID 82089991
N-[3-(1H-indol-3-yl)propyl]-N-[4-(methylamino)butyl]methanesulfonamide
CID 147377568
3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 86272985
N'-[2-(1H-indol-3-yl)acetyl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butanehydrazide
CID 55822207
2-(1H-indol-3-yl)-N-[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 71709801
3-ethyl-1H-indole;methanamine
CID 142222050
5-(1H-indol-3-ylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 10728167
N-[3-(1H-indol-4-ylmethylamino)propyl]ethanesulfonamide
CID 119110562
N-[[3-(1H-indol-3-ylmethyl)phenyl]methyl]-4-pentylbenzenesulfonamide
CID 58615642

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-N-[[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide?
The IUPAC name of 3-(diethylamino)-N-[[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide (CID 25032440) is 3-(diethylamino)-N-[[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for 3-(diethylamino)-N-[[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for 3-(diethylamino)-N-[[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide is CCN(CC)CCCS(=O)(=O)NCc1n[nH]c(Cc2c[nH]c3ccccc23)n1.
What is the InChIKey of 3-(diethylamino)-N-[[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide?
The InChIKey is MWOHHMCUQYTCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2S/c1-3-25(4-2)10-7-11-28(26,27)21-14-19-22-18(23-24-19)12-15-13-20-17-9-6-5-8-16(15)17/h5-6,8-9,13,20-21H,3-4,7,10-12,14H2,1-2H3,(H,22,23,24).
What are the key properties of 3-(diethylamino)-N-[[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide?
3-(diethylamino)-N-[[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide has a molecular weight of 404.54 g/mol, XLogP of 2.03, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-N-[[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 25032440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).