(5-chlorothiophen-2-yl)methyl-methyl-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]azanium

C13H14ClN4S2+ — CID 9171771

IUPAC(5-chlorothiophen-2-yl)methyl-methyl-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]azanium
SMILESC[NH+](Cc1ccc(Cl)s1)Cn1nc2ccccn2c1=S
InChIInChI=1S/C13H13ClN4S2/c1-16(8-10-5-6-11(14)20-10)9-18-13(19)17-7-3-2-4-12(17)15-18/h2-7H,8-9H2,1H3/p+1
InChIKeyOMTYENULNTVRDD-UHFFFAOYSA-O
MW325.87 g/mol
LogP2.25
Rot. Bonds4

About (5-chlorothiophen-2-yl)methyl-methyl-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]azanium

(5-chlorothiophen-2-yl)methyl-methyl-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]azanium (PubChem CID 9171771) has the molecular formula C13H14ClN4S2+ and a molecular weight of 325.87 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl-methyl-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]azanium.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl-methyl-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]azanium
PubChem CID9171771
Molecular FormulaC13H14ClN4S2+
Molecular Weight325.87 g/mol
Exact Mass325.03
IUPAC Name(5-chlorothiophen-2-yl)methyl-methyl-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]azanium
SMILESC[NH+](Cc1ccc(Cl)s1)Cn1nc2ccccn2c1=S
InChIInChI=1S/C13H13ClN4S2/c1-16(8-10-5-6-11(14)20-10)9-18-13(19)17-7-3-2-4-12(17)15-18/h2-7H,8-9H2,1H3/p+1
InChIKeyOMTYENULNTVRDD-UHFFFAOYSA-O
XLogP2.25
TPSA26.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 52.25
H-Bond Donors ≤ 51
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 (5-chlorothiophen-2-yl)methyl-methyl-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]azanium?
The IUPAC name of (5-chlorothiophen-2-yl)methyl-methyl-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]azanium (CID 9171771) is (5-chlorothiophen-2-yl)methyl-methyl-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]azanium.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl-methyl-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]azanium?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl-methyl-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]azanium is C[NH+](Cc1ccc(Cl)s1)Cn1nc2ccccn2c1=S.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl-methyl-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]azanium?
The InChIKey is OMTYENULNTVRDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13ClN4S2/c1-16(8-10-5-6-11(14)20-10)9-18-13(19)17-7-3-2-4-12(17)15-18/h2-7H,8-9H2,1H3/p+1.
What are the key properties of (5-chlorothiophen-2-yl)methyl-methyl-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]azanium?
(5-chlorothiophen-2-yl)methyl-methyl-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]azanium has a molecular weight of 325.87 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl-methyl-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]azanium is sourced from PubChem (CID 9171771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).