3-[cyclopropyl(2-methoxyethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C11H20N4OS — CID 54946329

IUPAC3-[cyclopropyl(2-methoxyethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOCCN(c1n[nH]c(=S)n1C(C)C)C1CC1
InChIInChI=1S/C11H20N4OS/c1-8(2)15-10(12-13-11(15)17)14(6-7-16-3)9-4-5-9/h8-9H,4-7H2,1-3H3,(H,13,17)
InChIKeyFFKBRTXEUPYFBK-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.14
Rot. Bonds6

About 3-[cyclopropyl(2-methoxyethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-[cyclopropyl(2-methoxyethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 54946329) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-[cyclopropyl(2-methoxyethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[cyclopropyl(2-methoxyethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID54946329
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name3-[cyclopropyl(2-methoxyethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOCCN(c1n[nH]c(=S)n1C(C)C)C1CC1
InChIInChI=1S/C11H20N4OS/c1-8(2)15-10(12-13-11(15)17)14(6-7-16-3)9-4-5-9/h8-9H,4-7H2,1-3H3,(H,13,17)
InChIKeyFFKBRTXEUPYFBK-UHFFFAOYSA-N
XLogP2.14
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[cycloheptyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 43645371
3-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 78974340
3-[cyclopropylmethyl(propan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 55000672
3-[methyl-[(2-methylcyclopropyl)methyl]amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 63866789
3-(diethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 16767628
3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390194
3-[2-methoxyethyl(propan-2-yl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 82960188
3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390083
3-[butyl(cyclopropyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 61445809
3-[(2-methoxyphenyl)methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 61418172
3-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 64596846
3-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 112663347

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(2-methoxyethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[cyclopropyl(2-methoxyethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 54946329) is 3-[cyclopropyl(2-methoxyethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[cyclopropyl(2-methoxyethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[cyclopropyl(2-methoxyethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is COCCN(c1n[nH]c(=S)n1C(C)C)C1CC1.
What is the InChIKey of 3-[cyclopropyl(2-methoxyethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is FFKBRTXEUPYFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-8(2)15-10(12-13-11(15)17)14(6-7-16-3)9-4-5-9/h8-9H,4-7H2,1-3H3,(H,13,17).
What are the key properties of 3-[cyclopropyl(2-methoxyethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-[cyclopropyl(2-methoxyethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 256.37 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(2-methoxyethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 54946329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).