5-chloro-3-N-(3,4-dichlorophenyl)sulfanyl-2-N-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyridine-2,3-diamine

C13H11Cl3N6S — CID 143484843

IUPAC5-chloro-3-N-(3,4-dichlorophenyl)sulfanyl-2-N-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyridine-2,3-diamine
SMILESClc1cnc(NC2=NCNN2)c(NSc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H11Cl3N6S/c14-7-3-11(12(17-5-7)20-13-18-6-19-21-13)22-23-8-1-2-9(15)10(16)4-8/h1-5,19,22H,6H2,(H2,17,18,20,21)
InChIKeyRNARVLXLOCYYMJ-UHFFFAOYSA-N
MW389.70 g/mol
LogP3.99
Rot. Bonds4

About 5-chloro-3-N-(3,4-dichlorophenyl)sulfanyl-2-N-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyridine-2,3-diamine

5-chloro-3-N-(3,4-dichlorophenyl)sulfanyl-2-N-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyridine-2,3-diamine (PubChem CID 143484843) has the molecular formula C13H11Cl3N6S and a molecular weight of 389.70 g/mol. Its IUPAC name is 5-chloro-3-N-(3,4-dichlorophenyl)sulfanyl-2-N-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyridine-2,3-diamine.

Molecular Properties

Compound Name5-chloro-3-N-(3,4-dichlorophenyl)sulfanyl-2-N-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyridine-2,3-diamine
PubChem CID143484843
Molecular FormulaC13H11Cl3N6S
Molecular Weight389.70 g/mol
Exact Mass387.98
IUPAC Name5-chloro-3-N-(3,4-dichlorophenyl)sulfanyl-2-N-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyridine-2,3-diamine
SMILESClc1cnc(NC2=NCNN2)c(NSc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H11Cl3N6S/c14-7-3-11(12(17-5-7)20-13-18-6-19-21-13)22-23-8-1-2-9(15)10(16)4-8/h1-5,19,22H,6H2,(H2,17,18,20,21)
InChIKeyRNARVLXLOCYYMJ-UHFFFAOYSA-N
XLogP3.99
TPSA73.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.70
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-N-(3,4-dichlorophenyl)sulfanyl-2-N-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyridine-2,3-diamine?
The IUPAC name of 5-chloro-3-N-(3,4-dichlorophenyl)sulfanyl-2-N-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyridine-2,3-diamine (CID 143484843) is 5-chloro-3-N-(3,4-dichlorophenyl)sulfanyl-2-N-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyridine-2,3-diamine.
What is the SMILES notation for 5-chloro-3-N-(3,4-dichlorophenyl)sulfanyl-2-N-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyridine-2,3-diamine?
The canonical SMILES for 5-chloro-3-N-(3,4-dichlorophenyl)sulfanyl-2-N-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyridine-2,3-diamine is Clc1cnc(NC2=NCNN2)c(NSc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 5-chloro-3-N-(3,4-dichlorophenyl)sulfanyl-2-N-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyridine-2,3-diamine?
The InChIKey is RNARVLXLOCYYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3N6S/c14-7-3-11(12(17-5-7)20-13-18-6-19-21-13)22-23-8-1-2-9(15)10(16)4-8/h1-5,19,22H,6H2,(H2,17,18,20,21).
What are the key properties of 5-chloro-3-N-(3,4-dichlorophenyl)sulfanyl-2-N-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyridine-2,3-diamine?
5-chloro-3-N-(3,4-dichlorophenyl)sulfanyl-2-N-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyridine-2,3-diamine has a molecular weight of 389.70 g/mol, XLogP of 3.99, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-N-(3,4-dichlorophenyl)sulfanyl-2-N-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyridine-2,3-diamine is sourced from PubChem (CID 143484843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).