2-[[cyclopentyl(cyclopropyl)amino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione

C16H22N4OS — CID 31979109

IUPAC2-[[cyclopentyl(cyclopropyl)amino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccco2)nn(CN(C2CCCC2)C2CC2)c1=S
InChIInChI=1S/C16H22N4OS/c1-18-15(14-7-4-10-21-14)17-20(16(18)22)11-19(13-8-9-13)12-5-2-3-6-12/h4,7,10,12-13H,2-3,5-6,8-9,11H2,1H3
InChIKeyJJNQPYREJLIRGB-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.58
Rot. Bonds5

About 2-[[cyclopentyl(cyclopropyl)amino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione

2-[[cyclopentyl(cyclopropyl)amino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione (PubChem CID 31979109) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-[[cyclopentyl(cyclopropyl)amino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[cyclopentyl(cyclopropyl)amino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
PubChem CID31979109
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name2-[[cyclopentyl(cyclopropyl)amino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccco2)nn(CN(C2CCCC2)C2CC2)c1=S
InChIInChI=1S/C16H22N4OS/c1-18-15(14-7-4-10-21-14)17-20(16(18)22)11-19(13-8-9-13)12-5-2-3-6-12/h4,7,10,12-13H,2-3,5-6,8-9,11H2,1H3
InChIKeyJJNQPYREJLIRGB-UHFFFAOYSA-N
XLogP3.58
TPSA39.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[[cyclopentyl(cyclopropyl)amino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[cyclopentyl(cyclopropyl)amino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione (CID 31979109) is 2-[[cyclopentyl(cyclopropyl)amino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[cyclopentyl(cyclopropyl)amino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[cyclopentyl(cyclopropyl)amino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione is Cn1c(-c2ccco2)nn(CN(C2CCCC2)C2CC2)c1=S.
What is the InChIKey of 2-[[cyclopentyl(cyclopropyl)amino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is JJNQPYREJLIRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-18-15(14-7-4-10-21-14)17-20(16(18)22)11-19(13-8-9-13)12-5-2-3-6-12/h4,7,10,12-13H,2-3,5-6,8-9,11H2,1H3.
What are the key properties of 2-[[cyclopentyl(cyclopropyl)amino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione?
2-[[cyclopentyl(cyclopropyl)amino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 318.45 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopentyl(cyclopropyl)amino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 31979109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).