3-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione

C11H20N4S — CID 78974340

IUPAC3-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)CCN(c1n[nH]c(=S)n1C)C1CC1
InChIInChI=1S/C11H20N4S/c1-8(2)6-7-15(9-4-5-9)10-12-13-11(16)14(10)3/h8-9H,4-7H2,1-3H3,(H,13,16)
InChIKeyTXCLTSYANLTULI-UHFFFAOYSA-N
MW240.38 g/mol
LogP2.49
Rot. Bonds5

About 3-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione

3-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 78974340) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 3-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID78974340
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name3-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)CCN(c1n[nH]c(=S)n1C)C1CC1
InChIInChI=1S/C11H20N4S/c1-8(2)6-7-15(9-4-5-9)10-12-13-11(16)14(10)3/h8-9H,4-7H2,1-3H3,(H,13,16)
InChIKeyTXCLTSYANLTULI-UHFFFAOYSA-N
XLogP2.49
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[methyl(3-methylbutyl)amino]-1H-1,2,4-triazole-5-thione
CID 61429104
3-[cyclopropyl(2-methoxyethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 54946329
3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 54948060
3-[cyclopropyl(thiophen-3-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 61434903
4-methyl-3-[methyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
CID 43645496
4-methyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione
CID 79483237
3-[butyl(cyclopropyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 61445809
3-[2-methoxyethyl(propan-2-yl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 82960188
5-N-cyclopropyl-1-methyl-5-N-(3-methylbutyl)-3-propan-2-ylpyrazole-4,5-diamine
CID 79026644
4-cyclopentyl-3-[2-methylpropyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
CID 55000576
3-[methyl(oxan-4-yl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
CID 43645352
3-[cyclohexyl(ethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 43645509

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione (CID 78974340) is 3-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione is CC(C)CCN(c1n[nH]c(=S)n1C)C1CC1.
What is the InChIKey of 3-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is TXCLTSYANLTULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-8(2)6-7-15(9-4-5-9)10-12-13-11(16)14(10)3/h8-9H,4-7H2,1-3H3,(H,13,16).
What are the key properties of 3-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 240.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 78974340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).