4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione

C6H11N3OS — CID 3748810

IUPAC4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCCn1cn[nH]c1=S
InChIInChI=1S/C6H11N3OS/c1-10-4-2-3-9-5-7-8-6(9)11/h5H,2-4H2,1H3,(H,8,11)
InChIKeyZVMQINHTYQKDLV-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.98
Rot. Bonds4

About 4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione

4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3748810) has the molecular formula C6H11N3OS and a molecular weight of 173.24 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
PubChem CID3748810
Molecular FormulaC6H11N3OS
Molecular Weight173.24 g/mol
Exact Mass173.06
IUPAC Name4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCCn1cn[nH]c1=S
InChIInChI=1S/C6H11N3OS/c1-10-4-2-3-9-5-7-8-6(9)11/h5H,2-4H2,1H3,(H,8,11)
InChIKeyZVMQINHTYQKDLV-UHFFFAOYSA-N
XLogP0.98
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyethyl)-4H-1,2,4-triazole-3-thiol
CID 3854732
4-ethyl-5-methoxy-4H-1,2,4-triazole-3-thiol
CID 12421609
4-Propyl-4H-1,2,4-triazole-3-thiol
CID 12888437
3-ethoxy-4-ethyl-1H-1,2,4-triazole-5-thione
CID 19032043
3-ethyl-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
CID 43153339
4-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 87258004
4-(3-methoxypropyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 4988296
3-(diethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
CID 16768059
3-(dimethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
CID 16768173
3-(dimethylamino)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione
CID 16768326
4-(4-methoxybutyl)-1H-1,2,4-triazole-5-thione
CID 61814991
4-(3-methoxy-2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 61960659

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione (CID 3748810) is 4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione is COCCCn1cn[nH]c1=S.
What is the InChIKey of 4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZVMQINHTYQKDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3OS/c1-10-4-2-3-9-5-7-8-6(9)11/h5H,2-4H2,1H3,(H,8,11).
What are the key properties of 4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 173.24 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3748810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).