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

C10H18N4OS — CID 16767943

IUPAC4-(3-methoxypropyl)-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione
SMILESCOCCCn1c(N2CCCC2)n[nH]c1=S
InChIInChI=1S/C10H18N4OS/c1-15-8-4-7-14-9(11-12-10(14)16)13-5-2-3-6-13/h2-8H2,1H3,(H,12,16)
InChIKeyPBUGVFFEJQAJRW-UHFFFAOYSA-N
MW242.35 g/mol
LogP1.58
Rot. Bonds5

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

4-(3-methoxypropyl)-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione (PubChem CID 16767943) has the molecular formula C10H18N4OS and a molecular weight of 242.35 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-methoxypropyl)-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione
PubChem CID16767943
Molecular FormulaC10H18N4OS
Molecular Weight242.35 g/mol
Exact Mass242.12
IUPAC Name4-(3-methoxypropyl)-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione
SMILESCOCCCn1c(N2CCCC2)n[nH]c1=S
InChIInChI=1S/C10H18N4OS/c1-15-8-4-7-14-9(11-12-10(14)16)13-5-2-3-6-13/h2-8H2,1H3,(H,12,16)
InChIKeyPBUGVFFEJQAJRW-UHFFFAOYSA-N
XLogP1.58
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-methoxypropyl)-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione (CID 16767943) is 4-(3-methoxypropyl)-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-methoxypropyl)-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-methoxypropyl)-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione is COCCCn1c(N2CCCC2)n[nH]c1=S.
What is the InChIKey of 4-(3-methoxypropyl)-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is PBUGVFFEJQAJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OS/c1-15-8-4-7-14-9(11-12-10(14)16)13-5-2-3-6-13/h2-8H2,1H3,(H,12,16).
What are the key properties of 4-(3-methoxypropyl)-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione?
4-(3-methoxypropyl)-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 242.35 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16767943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).