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

C10H18N4S — CID 16767869

IUPAC3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCCCCN(C)c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C10H18N4S/c1-3-4-7-13(2)9-11-12-10(15)14(9)8-5-6-8/h8H,3-7H2,1-2H3,(H,12,15)
InChIKeyJCEIUZFBVKUHKR-UHFFFAOYSA-N
MW226.35 g/mol
LogP2.51
Rot. Bonds5

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

3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 16767869) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is 3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID16767869
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCCCCN(C)c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C10H18N4S/c1-3-4-7-13(2)9-11-12-10(15)14(9)8-5-6-8/h8H,3-7H2,1-2H3,(H,12,15)
InChIKeyJCEIUZFBVKUHKR-UHFFFAOYSA-N
XLogP2.51
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 52.51
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

CID 3003877
CID 3003877
CID 25585106
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CID 55008634
CID 55008634
CID 55008785
CID 55008785
CID 55008883
CID 55008883
CID 55008981
CID 55008981
CID 55009373
CID 55009373
CID 55009375
CID 55009375
CID 60890453
CID 60890453
CID 61608063
CID 61608063
CID 65537338
CID 65537338
CID 116316522
CID 116316522

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 16767869) is 3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione is CCCCN(C)c1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JCEIUZFBVKUHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-3-4-7-13(2)9-11-12-10(15)14(9)8-5-6-8/h8H,3-7H2,1-2H3,(H,12,15).
What are the key properties of 3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 226.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16767869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).