2-[5-[(2-chlorophenyl)methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine

C19H15ClN4S2 — CID 44620934

IUPAC2-[5-[(2-chlorophenyl)methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESClc1ccccc1CSc1nnc(-c2ccccn2)n1Cc1cccs1
InChIInChI=1S/C19H15ClN4S2/c20-16-8-2-1-6-14(16)13-26-19-23-22-18(17-9-3-4-10-21-17)24(19)12-15-7-5-11-25-15/h1-11H,12-13H2
InChIKeyNKGVKGWKHQVCEW-UHFFFAOYSA-N
MW398.94 g/mol
LogP5.40
Rot. Bonds6

About 2-[5-[(2-chlorophenyl)methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine

2-[5-[(2-chlorophenyl)methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 44620934) has the molecular formula C19H15ClN4S2 and a molecular weight of 398.94 g/mol. Its IUPAC name is 2-[5-[(2-chlorophenyl)methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[5-[(2-chlorophenyl)methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID44620934
Molecular FormulaC19H15ClN4S2
Molecular Weight398.94 g/mol
Exact Mass398.04
IUPAC Name2-[5-[(2-chlorophenyl)methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESClc1ccccc1CSc1nnc(-c2ccccn2)n1Cc1cccs1
InChIInChI=1S/C19H15ClN4S2/c20-16-8-2-1-6-14(16)13-26-19-23-22-18(17-9-3-4-10-21-17)24(19)12-15-7-5-11-25-15/h1-11H,12-13H2
InChIKeyNKGVKGWKHQVCEW-UHFFFAOYSA-N
XLogP5.40
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.94
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chlorophenyl)methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[5-[(2-chlorophenyl)methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (CID 44620934) is 2-[5-[(2-chlorophenyl)methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[5-[(2-chlorophenyl)methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[5-[(2-chlorophenyl)methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is Clc1ccccc1CSc1nnc(-c2ccccn2)n1Cc1cccs1.
What is the InChIKey of 2-[5-[(2-chlorophenyl)methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is NKGVKGWKHQVCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4S2/c20-16-8-2-1-6-14(16)13-26-19-23-22-18(17-9-3-4-10-21-17)24(19)12-15-7-5-11-25-15/h1-11H,12-13H2.
What are the key properties of 2-[5-[(2-chlorophenyl)methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
2-[5-[(2-chlorophenyl)methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 398.94 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-chlorophenyl)methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 44620934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).