1-(1H-1,2,4-triazol-5-yl)butane-2-thiol

C6H11N3S — CID 57101643

IUPAC1-(1H-1,2,4-triazol-5-yl)butane-2-thiol
SMILESCCC(S)Cc1ncn[nH]1
InChIInChI=1S/C6H11N3S/c1-2-5(10)3-6-7-4-8-9-6/h4-5,10H,2-3H2,1H3,(H,7,8,9)
InChIKeyWGKHODVTMBZNQG-UHFFFAOYSA-N
MW157.24 g/mol
LogP1.06
Rot. Bonds3

About 1-(1H-1,2,4-triazol-5-yl)butane-2-thiol

1-(1H-1,2,4-triazol-5-yl)butane-2-thiol (PubChem CID 57101643) has the molecular formula C6H11N3S and a molecular weight of 157.24 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)butane-2-thiol.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)butane-2-thiol
PubChem CID57101643
Molecular FormulaC6H11N3S
Molecular Weight157.24 g/mol
Exact Mass157.07
IUPAC Name1-(1H-1,2,4-triazol-5-yl)butane-2-thiol
SMILESCCC(S)Cc1ncn[nH]1
InChIInChI=1S/C6H11N3S/c1-2-5(10)3-6-7-4-8-9-6/h4-5,10H,2-3H2,1H3,(H,7,8,9)
InChIKeyWGKHODVTMBZNQG-UHFFFAOYSA-N
XLogP1.06
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Ethyl-1,2,4(1H)-triazole
CID 23891
3-Isopropyl-1H-1,2,4-triazole
CID 21547708
s-Triazole, 3-propyl-
CID 519726
3-Cyclobutyl-1H-1,2,4-triazole
CID 19067937
N'-cyano-3-(1H-1,2,4-triazol-5-ylmethylsulfanyl)propanimidamide
CID 44381542
5-butyl-1H-1,2,4-triazole
CID 558187
3-Propyl-1H-1,2,4-triazole hydrochloride
CID 75530988
5-(3-fluoropropyl)-1H-1,2,4-triazole
CID 67571226
5-(1-fluoropropyl)-1H-1,2,4-triazole
CID 67572104
5-Hexyl-1H-1,2,4-triazole
CID 558136
2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine
CID 53739760
5-Mercaptopentyl-3-amino-1,2,4-triazole
CID 132471696

Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-yl)butane-2-thiol?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)butane-2-thiol (CID 57101643) is 1-(1H-1,2,4-triazol-5-yl)butane-2-thiol.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)butane-2-thiol?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)butane-2-thiol is CCC(S)Cc1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)butane-2-thiol?
The InChIKey is WGKHODVTMBZNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3S/c1-2-5(10)3-6-7-4-8-9-6/h4-5,10H,2-3H2,1H3,(H,7,8,9).
What are the key properties of 1-(1H-1,2,4-triazol-5-yl)butane-2-thiol?
1-(1H-1,2,4-triazol-5-yl)butane-2-thiol has a molecular weight of 157.24 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-yl)butane-2-thiol is sourced from PubChem (CID 57101643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).