1-propyl-3-thiophen-3-yl-1,2,4-triazole

C9H11N3S — CID 175742880

IUPAC1-propyl-3-thiophen-3-yl-1,2,4-triazole
SMILESCCCn1cnc(-c2ccsc2)n1
InChIInChI=1S/C9H11N3S/c1-2-4-12-7-10-9(11-12)8-3-5-13-6-8/h3,5-7H,2,4H2,1H3
InChIKeyKDZUETJXEAKHHU-UHFFFAOYSA-N
MW193.28 g/mol
LogP2.42
Rot. Bonds3

About 1-propyl-3-thiophen-3-yl-1,2,4-triazole

1-propyl-3-thiophen-3-yl-1,2,4-triazole (PubChem CID 175742880) has the molecular formula C9H11N3S and a molecular weight of 193.28 g/mol. Its IUPAC name is 1-propyl-3-thiophen-3-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-propyl-3-thiophen-3-yl-1,2,4-triazole
PubChem CID175742880
Molecular FormulaC9H11N3S
Molecular Weight193.28 g/mol
Exact Mass193.07
IUPAC Name1-propyl-3-thiophen-3-yl-1,2,4-triazole
SMILESCCCn1cnc(-c2ccsc2)n1
InChIInChI=1S/C9H11N3S/c1-2-4-12-7-10-9(11-12)8-3-5-13-6-8/h3,5-7H,2,4H2,1H3
InChIKeyKDZUETJXEAKHHU-UHFFFAOYSA-N
XLogP2.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-thiophen-3-yl-1,2,4-triazole?
The IUPAC name of 1-propyl-3-thiophen-3-yl-1,2,4-triazole (CID 175742880) is 1-propyl-3-thiophen-3-yl-1,2,4-triazole.
What is the SMILES notation for 1-propyl-3-thiophen-3-yl-1,2,4-triazole?
The canonical SMILES for 1-propyl-3-thiophen-3-yl-1,2,4-triazole is CCCn1cnc(-c2ccsc2)n1.
What is the InChIKey of 1-propyl-3-thiophen-3-yl-1,2,4-triazole?
The InChIKey is KDZUETJXEAKHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S/c1-2-4-12-7-10-9(11-12)8-3-5-13-6-8/h3,5-7H,2,4H2,1H3.
What are the key properties of 1-propyl-3-thiophen-3-yl-1,2,4-triazole?
1-propyl-3-thiophen-3-yl-1,2,4-triazole has a molecular weight of 193.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-thiophen-3-yl-1,2,4-triazole is sourced from PubChem (CID 175742880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).