4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione

C9H17N3S — CID 29071478

IUPAC4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(C(C)C)n[nH]c1=S
InChIInChI=1S/C9H17N3S/c1-4-5-6-12-8(7(2)3)10-11-9(12)13/h7H,4-6H2,1-3H3,(H,11,13)
InChIKeyJVZLDKCEMYJDAM-UHFFFAOYSA-N
MW199.32 g/mol
LogP2.86
Rot. Bonds4

About 4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione

4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 29071478) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID29071478
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(C(C)C)n[nH]c1=S
InChIInChI=1S/C9H17N3S/c1-4-5-6-12-8(7(2)3)10-11-9(12)13/h7H,4-6H2,1-3H3,(H,11,13)
InChIKeyJVZLDKCEMYJDAM-UHFFFAOYSA-N
XLogP2.86
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 52.86
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-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
CID 60864508
4-(2-aminoethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione;hydrochloride
CID 54594525
3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389780
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-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 106419304
4-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 55017667
3-amino-4-octyl-1H-1,2,4-triazole-5-thione
CID 115565045
4-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 63295977
4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione
CID 165463710
4-(2-methylpropyl)-3-pentan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390826
3-methyl-4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione
CID 115326337
3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione
CID 115569080

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 29071478) is 4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione is CCCCn1c(C(C)C)n[nH]c1=S.
What is the InChIKey of 4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is JVZLDKCEMYJDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-4-5-6-12-8(7(2)3)10-11-9(12)13/h7H,4-6H2,1-3H3,(H,11,13).
What are the key properties of 4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 199.32 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 29071478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).