4-[(1-ethylpyrrolidin-2-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione

C12H22N4S — CID 43149369

IUPAC4-[(1-ethylpyrrolidin-2-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1CC1CCCN1CC
InChIInChI=1S/C12H22N4S/c1-3-6-11-13-14-12(17)16(11)9-10-7-5-8-15(10)4-2/h10H,3-9H2,1-2H3,(H,14,17)
InChIKeyUFAYNMWQOYFFSC-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.38
Rot. Bonds5

About 4-[(1-ethylpyrrolidin-2-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione

4-[(1-ethylpyrrolidin-2-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 43149369) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 4-[(1-ethylpyrrolidin-2-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(1-ethylpyrrolidin-2-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID43149369
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name4-[(1-ethylpyrrolidin-2-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1CC1CCCN1CC
InChIInChI=1S/C12H22N4S/c1-3-6-11-13-14-12(17)16(11)9-10-7-5-8-15(10)4-2/h10H,3-9H2,1-2H3,(H,14,17)
InChIKeyUFAYNMWQOYFFSC-UHFFFAOYSA-N
XLogP2.38
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrrolidin-2-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(1-ethylpyrrolidin-2-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione (CID 43149369) is 4-[(1-ethylpyrrolidin-2-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(1-ethylpyrrolidin-2-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(1-ethylpyrrolidin-2-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1CC1CCCN1CC.
What is the InChIKey of 4-[(1-ethylpyrrolidin-2-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UFAYNMWQOYFFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-3-6-11-13-14-12(17)16(11)9-10-7-5-8-15(10)4-2/h10H,3-9H2,1-2H3,(H,14,17).
What are the key properties of 4-[(1-ethylpyrrolidin-2-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[(1-ethylpyrrolidin-2-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 254.40 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrrolidin-2-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43149369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).