3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)propanamide

C11H11Cl2N5OS — CID 43213338

IUPAC3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)propanamide
SMILESNc1nc(SCCC(=O)Nc2c(Cl)cccc2Cl)n[nH]1
InChIInChI=1S/C11H11Cl2N5OS/c12-6-2-1-3-7(13)9(6)15-8(19)4-5-20-11-16-10(14)17-18-11/h1-3H,4-5H2,(H,15,19)(H3,14,16,17,18)
InChIKeyNHOWGWQBQRPSBV-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.81
Rot. Bonds5

About 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)propanamide

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)propanamide (PubChem CID 43213338) has the molecular formula C11H11Cl2N5OS and a molecular weight of 332.22 g/mol. Its IUPAC name is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)propanamide.

Molecular Properties

Compound Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)propanamide
PubChem CID43213338
Molecular FormulaC11H11Cl2N5OS
Molecular Weight332.22 g/mol
Exact Mass331.01
IUPAC Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)propanamide
SMILESNc1nc(SCCC(=O)Nc2c(Cl)cccc2Cl)n[nH]1
InChIInChI=1S/C11H11Cl2N5OS/c12-6-2-1-3-7(13)9(6)15-8(19)4-5-20-11-16-10(14)17-18-11/h1-3H,4-5H2,(H,15,19)(H3,14,16,17,18)
InChIKeyNHOWGWQBQRPSBV-UHFFFAOYSA-N
XLogP2.81
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)propanamide?
The IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)propanamide (CID 43213338) is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)propanamide.
What is the SMILES notation for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)propanamide?
The canonical SMILES for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)propanamide is Nc1nc(SCCC(=O)Nc2c(Cl)cccc2Cl)n[nH]1.
What is the InChIKey of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)propanamide?
The InChIKey is NHOWGWQBQRPSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N5OS/c12-6-2-1-3-7(13)9(6)15-8(19)4-5-20-11-16-10(14)17-18-11/h1-3H,4-5H2,(H,15,19)(H3,14,16,17,18).
What are the key properties of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)propanamide?
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)propanamide has a molecular weight of 332.22 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)propanamide is sourced from PubChem (CID 43213338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).