3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole

C8H15N3OS — CID 78759618

IUPAC3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole
SMILESCCSc1nncn1CCCOC
InChIInChI=1S/C8H15N3OS/c1-3-13-8-10-9-7-11(8)5-4-6-12-2/h7H,3-6H2,1-2H3
InChIKeyCXLZTMQHBYNXBX-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.43
Rot. Bonds6

About 3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole

3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole (PubChem CID 78759618) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole
PubChem CID78759618
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole
SMILESCCSc1nncn1CCCOC
InChIInChI=1S/C8H15N3OS/c1-3-13-8-10-9-7-11(8)5-4-6-12-2/h7H,3-6H2,1-2H3
InChIKeyCXLZTMQHBYNXBX-UHFFFAOYSA-N
XLogP1.43
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.43
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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Related Compounds

4-(2-Methoxyethyl)-3-(2-methylpropylsulfanyl)-1,2,4-triazole
CID 45675235
3-(2,2-Difluoroethylsulfanyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 53622819
4-(3-Methoxypropyl)-3-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole
CID 71915074
4-(3-methoxypropyl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,2,4-triazole
CID 97068993
4-(3-methoxypropyl)-3-[(2R)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,2,4-triazole
CID 97068994
4-(2,2,2-Trifluoroethyl)-3-[2-(trifluoromethoxy)ethylsulfanyl]-1,2,4-triazole
CID 99841599
3-[2-(2,2-Difluoroethoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 121527186
S-(4-butyl-1,2,4-triazol-3-yl) ethanethioate
CID 12888454
4-Ethyl-3-ethylsulfanyl-1,2,4-triazole
CID 52133202
4-Butyl-3-ethylsulfanyl-1,2,4-triazole
CID 53762238
4-(3-Methoxypropyl)-3-methylsulfanyl-1,2,4-triazole
CID 53887318
2-[(4-Butyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 54473223

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole?
The IUPAC name of 3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole (CID 78759618) is 3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole.
What is the SMILES notation for 3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole?
The canonical SMILES for 3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole is CCSc1nncn1CCCOC.
What is the InChIKey of 3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole?
The InChIKey is CXLZTMQHBYNXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS/c1-3-13-8-10-9-7-11(8)5-4-6-12-2/h7H,3-6H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole?
3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole has a molecular weight of 201.29 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole is sourced from PubChem (CID 78759618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).