3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione

C10H19N3S — CID 115389780

IUPAC3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(C(CC)CC)n[nH]c1=S
InChIInChI=1S/C10H19N3S/c1-4-7-13-9(8(5-2)6-3)11-12-10(13)14/h8H,4-7H2,1-3H3,(H,12,14)
InChIKeyFGOJWVWQQBEVTL-UHFFFAOYSA-N
MW213.35 g/mol
LogP3.25
Rot. Bonds5

About 3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione

3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 115389780) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is 3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID115389780
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(C(CC)CC)n[nH]c1=S
InChIInChI=1S/C10H19N3S/c1-4-7-13-9(8(5-2)6-3)11-12-10(13)14/h8H,4-7H2,1-3H3,(H,12,14)
InChIKeyFGOJWVWQQBEVTL-UHFFFAOYSA-N
XLogP3.25
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 29071478
3-[3,5-bis(4-nonyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]-4-nonyl-1H-1,2,4-triazole-5-thione
CID 58836257
4-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 115389711
3-[methyl(2-methylbutyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
CID 43645238
3-(propan-2-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 112602985
4-(2-aminoethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione;hydrochloride
CID 54594525
3-(1,1-difluoropropyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 165462884
3-[2-methylpropyl(pentan-3-yl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
CID 79483078
4-(2-methylpropyl)-3-pentan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390826
3-(1-hydroxy-2-methylpropan-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389787
3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389911
4-ethyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazole-5-thione
CID 103310061

Frequently Asked Questions

What is the IUPAC name of 3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione (CID 115389780) is 3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(C(CC)CC)n[nH]c1=S.
What is the InChIKey of 3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FGOJWVWQQBEVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3S/c1-4-7-13-9(8(5-2)6-3)11-12-10(13)14/h8H,4-7H2,1-3H3,(H,12,14).
What are the key properties of 3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione?
3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 213.35 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).