4-propyl-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione

C13H19N5S2 — CID 82424692

IUPAC4-propyl-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2cnc(CN3CCCC3)s2)n[nH]c1=S
InChIInChI=1S/C13H19N5S2/c1-2-5-18-12(15-16-13(18)19)10-8-14-11(20-10)9-17-6-3-4-7-17/h8H,2-7,9H2,1H3,(H,16,19)
InChIKeyVASMBFUCFCINKX-UHFFFAOYSA-N
MW309.46 g/mol
LogP3.07
Rot. Bonds5

About 4-propyl-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione

4-propyl-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 82424692) has the molecular formula C13H19N5S2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 4-propyl-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-propyl-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
PubChem CID82424692
Molecular FormulaC13H19N5S2
Molecular Weight309.46 g/mol
Exact Mass309.11
IUPAC Name4-propyl-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2cnc(CN3CCCC3)s2)n[nH]c1=S
InChIInChI=1S/C13H19N5S2/c1-2-5-18-12(15-16-13(18)19)10-8-14-11(20-10)9-17-6-3-4-7-17/h8H,2-7,9H2,1H3,(H,16,19)
InChIKeyVASMBFUCFCINKX-UHFFFAOYSA-N
XLogP3.07
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-[2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82424953
3-[2-(azepan-1-yl)-1,3-thiazol-5-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 82425450
5-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82425140
4-(2-methoxyethyl)-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82423562
4-propyl-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82422652
4-ethyl-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82425346
5-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82424846
3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 82425765
4-ethyl-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 67070783
3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389739
4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 113300041
3-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione
CID 62642184

Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-propyl-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione (CID 82424692) is 4-propyl-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-propyl-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-propyl-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione is CCCn1c(-c2cnc(CN3CCCC3)s2)n[nH]c1=S.
What is the InChIKey of 4-propyl-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is VASMBFUCFCINKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S2/c1-2-5-18-12(15-16-13(18)19)10-8-14-11(20-10)9-17-6-3-4-7-17/h8H,2-7,9H2,1H3,(H,16,19).
What are the key properties of 4-propyl-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione?
4-propyl-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 309.46 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82424692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).