4-(1,2,4-triazol-1-yl)butane-1,3-dithiol

C6H11N3S2 — CID 57273121

IUPAC4-(1,2,4-triazol-1-yl)butane-1,3-dithiol
SMILESSCCC(S)Cn1cncn1
InChIInChI=1S/C6H11N3S2/c10-2-1-6(11)3-9-5-7-4-8-9/h4-6,10-11H,1-3H2
InChIKeyXZBVPNHBFAJLHH-UHFFFAOYSA-N
MW189.31 g/mol
LogP0.90
Rot. Bonds4

About 4-(1,2,4-triazol-1-yl)butane-1,3-dithiol

4-(1,2,4-triazol-1-yl)butane-1,3-dithiol (PubChem CID 57273121) has the molecular formula C6H11N3S2 and a molecular weight of 189.31 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-yl)butane-1,3-dithiol.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-yl)butane-1,3-dithiol
PubChem CID57273121
Molecular FormulaC6H11N3S2
Molecular Weight189.31 g/mol
Exact Mass189.04
IUPAC Name4-(1,2,4-triazol-1-yl)butane-1,3-dithiol
SMILESSCCC(S)Cn1cncn1
InChIInChI=1S/C6H11N3S2/c10-2-1-6(11)3-9-5-7-4-8-9/h4-6,10-11H,1-3H2
InChIKeyXZBVPNHBFAJLHH-UHFFFAOYSA-N
XLogP0.90
TPSA30.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.31
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-methylbutyl]-1,2,4-triazole
CID 89197135
1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 21249467
(2S)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 59990743
1-(2-ethylhexyl)-1,2,4-triazole
CID 63811004
1-(2,3-dimethylheptyl)-1,2,4-triazole
CID 126695073
1-[2-(bromomethyl)pentyl]-1,2,4-triazole
CID 65011142
1,2,4-triazol-1-ylmethylphosphane
CID 67877171
1,2,4-triazol-1-ylmethylsilane
CID 123456022
N-propyl-1-(1,2,4-triazol-1-yl)pentan-2-amine
CID 62041669
2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 63810853
N,N-dimethyl-1-(1,2,4-triazol-1-yl)methanamine;vanadium
CID 161276001
(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethanol
CID 51669163

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-1-yl)butane-1,3-dithiol?
The IUPAC name of 4-(1,2,4-triazol-1-yl)butane-1,3-dithiol (CID 57273121) is 4-(1,2,4-triazol-1-yl)butane-1,3-dithiol.
What is the SMILES notation for 4-(1,2,4-triazol-1-yl)butane-1,3-dithiol?
The canonical SMILES for 4-(1,2,4-triazol-1-yl)butane-1,3-dithiol is SCCC(S)Cn1cncn1.
What is the InChIKey of 4-(1,2,4-triazol-1-yl)butane-1,3-dithiol?
The InChIKey is XZBVPNHBFAJLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3S2/c10-2-1-6(11)3-9-5-7-4-8-9/h4-6,10-11H,1-3H2.
What are the key properties of 4-(1,2,4-triazol-1-yl)butane-1,3-dithiol?
4-(1,2,4-triazol-1-yl)butane-1,3-dithiol has a molecular weight of 189.31 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-1-yl)butane-1,3-dithiol is sourced from PubChem (CID 57273121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).