5-(2-chlorothiophen-3-yl)-1H-1,2,4-triazole

C6H4ClN3S — CID 129019404

IUPAC5-(2-chlorothiophen-3-yl)-1H-1,2,4-triazole
SMILESClc1sccc1-c1ncn[nH]1
InChIInChI=1S/C6H4ClN3S/c7-5-4(1-2-11-5)6-8-3-9-10-6/h1-3H,(H,8,9,10)
InChIKeyKOJKMIDEBKMJBS-UHFFFAOYSA-N
MW185.64 g/mol
LogP2.19
Rot. Bonds1

About 5-(2-chlorothiophen-3-yl)-1H-1,2,4-triazole

5-(2-chlorothiophen-3-yl)-1H-1,2,4-triazole (PubChem CID 129019404) has the molecular formula C6H4ClN3S and a molecular weight of 185.64 g/mol. Its IUPAC name is 5-(2-chlorothiophen-3-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-chlorothiophen-3-yl)-1H-1,2,4-triazole
PubChem CID129019404
Molecular FormulaC6H4ClN3S
Molecular Weight185.64 g/mol
Exact Mass184.98
IUPAC Name5-(2-chlorothiophen-3-yl)-1H-1,2,4-triazole
SMILESClc1sccc1-c1ncn[nH]1
InChIInChI=1S/C6H4ClN3S/c7-5-4(1-2-11-5)6-8-3-9-10-6/h1-3H,(H,8,9,10)
InChIKeyKOJKMIDEBKMJBS-UHFFFAOYSA-N
XLogP2.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.64
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorothiophen-3-yl)-1H-1,2,4-triazole?
The IUPAC name of 5-(2-chlorothiophen-3-yl)-1H-1,2,4-triazole (CID 129019404) is 5-(2-chlorothiophen-3-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2-chlorothiophen-3-yl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(2-chlorothiophen-3-yl)-1H-1,2,4-triazole is Clc1sccc1-c1ncn[nH]1.
What is the InChIKey of 5-(2-chlorothiophen-3-yl)-1H-1,2,4-triazole?
The InChIKey is KOJKMIDEBKMJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3S/c7-5-4(1-2-11-5)6-8-3-9-10-6/h1-3H,(H,8,9,10).
What are the key properties of 5-(2-chlorothiophen-3-yl)-1H-1,2,4-triazole?
5-(2-chlorothiophen-3-yl)-1H-1,2,4-triazole has a molecular weight of 185.64 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorothiophen-3-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 129019404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).