4-(3-methoxypropyl)-3-thiophen-2-yl-1,2,4-triazole

C10H13N3OS — CID 69251821

IUPAC4-(3-methoxypropyl)-3-thiophen-2-yl-1,2,4-triazole
SMILESCOCCCn1cnnc1-c1cccs1
InChIInChI=1S/C10H13N3OS/c1-14-6-3-5-13-8-11-12-10(13)9-4-2-7-15-9/h2,4,7-8H,3,5-6H2,1H3
InChIKeyKWDFCDVZEPBMBK-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.04
Rot. Bonds5

About 4-(3-methoxypropyl)-3-thiophen-2-yl-1,2,4-triazole

4-(3-methoxypropyl)-3-thiophen-2-yl-1,2,4-triazole (PubChem CID 69251821) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-3-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-methoxypropyl)-3-thiophen-2-yl-1,2,4-triazole
PubChem CID69251821
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name4-(3-methoxypropyl)-3-thiophen-2-yl-1,2,4-triazole
SMILESCOCCCn1cnnc1-c1cccs1
InChIInChI=1S/C10H13N3OS/c1-14-6-3-5-13-8-11-12-10(13)9-4-2-7-15-9/h2,4,7-8H,3,5-6H2,1H3
InChIKeyKWDFCDVZEPBMBK-UHFFFAOYSA-N
XLogP2.04
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-3-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-(3-methoxypropyl)-3-thiophen-2-yl-1,2,4-triazole (CID 69251821) is 4-(3-methoxypropyl)-3-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-(3-methoxypropyl)-3-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-(3-methoxypropyl)-3-thiophen-2-yl-1,2,4-triazole is COCCCn1cnnc1-c1cccs1.
What is the InChIKey of 4-(3-methoxypropyl)-3-thiophen-2-yl-1,2,4-triazole?
The InChIKey is KWDFCDVZEPBMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-14-6-3-5-13-8-11-12-10(13)9-4-2-7-15-9/h2,4,7-8H,3,5-6H2,1H3.
What are the key properties of 4-(3-methoxypropyl)-3-thiophen-2-yl-1,2,4-triazole?
4-(3-methoxypropyl)-3-thiophen-2-yl-1,2,4-triazole has a molecular weight of 223.30 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-3-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 69251821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).