2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

C18H29N5O4S3 — CID 24605628

IUPAC2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCCCN(Cn1nc2ccc(S(=O)(=O)N(CC)CC)cn2c1=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H29N5O4S3/c1-4-10-20(15-9-11-29(24,25)13-15)14-23-18(28)22-12-16(7-8-17(22)19-23)30(26,27)21(5-2)6-3/h7-8,12,15H,4-6,9-11,13-14H2,1-3H3
InChIKeyNBDHZUVLHVNLBJ-UHFFFAOYSA-N
MW475.66 g/mol
LogP1.75
Rot. Bonds9

About 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (PubChem CID 24605628) has the molecular formula C18H29N5O4S3 and a molecular weight of 475.66 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
PubChem CID24605628
Molecular FormulaC18H29N5O4S3
Molecular Weight475.66 g/mol
Exact Mass475.14
IUPAC Name2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCCCN(Cn1nc2ccc(S(=O)(=O)N(CC)CC)cn2c1=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H29N5O4S3/c1-4-10-20(15-9-11-29(24,25)13-15)14-23-18(28)22-12-16(7-8-17(22)19-23)30(26,27)21(5-2)6-3/h7-8,12,15H,4-6,9-11,13-14H2,1-3H3
InChIKeyNBDHZUVLHVNLBJ-UHFFFAOYSA-N
XLogP1.75
TPSA96.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (CID 24605628) is 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The canonical SMILES for 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is CCCN(Cn1nc2ccc(S(=O)(=O)N(CC)CC)cn2c1=S)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The InChIKey is NBDHZUVLHVNLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O4S3/c1-4-10-20(15-9-11-29(24,25)13-15)14-23-18(28)22-12-16(7-8-17(22)19-23)30(26,27)21(5-2)6-3/h7-8,12,15H,4-6,9-11,13-14H2,1-3H3.
What are the key properties of 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide has a molecular weight of 475.66 g/mol, XLogP of 1.75, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is sourced from PubChem (CID 24605628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).