[2-(cyclopropylamino)-2-oxoethyl]-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]-methylazanium

C13H16Cl2N5OS+ — CID 9317329

IUPAC[2-(cyclopropylamino)-2-oxoethyl]-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]-methylazanium
SMILESC[NH+](CC(=O)NC1CC1)Cn1nc2c(Cl)cc(Cl)cn2c1=S
InChIInChI=1S/C13H15Cl2N5OS/c1-18(6-11(21)16-9-2-3-9)7-20-13(22)19-5-8(14)4-10(15)12(19)17-20/h4-5,9H,2-3,6-7H2,1H3,(H,16,21)/p+1
InChIKeyUSBUXWYLWYLNIA-UHFFFAOYSA-O
MW361.28 g/mol
LogP0.92
Rot. Bonds5

About [2-(cyclopropylamino)-2-oxoethyl]-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]-methylazanium

[2-(cyclopropylamino)-2-oxoethyl]-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]-methylazanium (PubChem CID 9317329) has the molecular formula C13H16Cl2N5OS+ and a molecular weight of 361.28 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl]-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl]-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]-methylazanium
PubChem CID9317329
Molecular FormulaC13H16Cl2N5OS+
Molecular Weight361.28 g/mol
Exact Mass360.04
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl]-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]-methylazanium
SMILESC[NH+](CC(=O)NC1CC1)Cn1nc2c(Cl)cc(Cl)cn2c1=S
InChIInChI=1S/C13H15Cl2N5OS/c1-18(6-11(21)16-9-2-3-9)7-20-13(22)19-5-8(14)4-10(15)12(19)17-20/h4-5,9H,2-3,6-7H2,1H3,(H,16,21)/p+1
InChIKeyUSBUXWYLWYLNIA-UHFFFAOYSA-O
XLogP0.92
TPSA55.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(cyclopropylamino)-2-oxoethyl]-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]-methylazanium?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl]-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]-methylazanium (CID 9317329) is [2-(cyclopropylamino)-2-oxoethyl]-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]-methylazanium.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl]-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]-methylazanium?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl]-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]-methylazanium is C[NH+](CC(=O)NC1CC1)Cn1nc2c(Cl)cc(Cl)cn2c1=S.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl]-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]-methylazanium?
The InChIKey is USBUXWYLWYLNIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15Cl2N5OS/c1-18(6-11(21)16-9-2-3-9)7-20-13(22)19-5-8(14)4-10(15)12(19)17-20/h4-5,9H,2-3,6-7H2,1H3,(H,16,21)/p+1.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl]-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]-methylazanium?
[2-(cyclopropylamino)-2-oxoethyl]-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]-methylazanium has a molecular weight of 361.28 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl]-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]-methylazanium is sourced from PubChem (CID 9317329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).