(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol

C5H10N3S+ — CID 11779154

IUPAC(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol
SMILESCn1nc[n+](C)c1CS
InChIInChI=1S/C5H9N3S/c1-7-4-6-8(2)5(7)3-9/h4H,3H2,1-2H3/p+1
InChIKeyRHRMFXJXDAIESG-UHFFFAOYSA-O
MW144.22 g/mol
LogP-0.33
Rot. Bonds1

About (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol

(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol (PubChem CID 11779154) has the molecular formula C5H10N3S+ and a molecular weight of 144.22 g/mol. Its IUPAC name is (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol.

Molecular Properties

Compound Name(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol
PubChem CID11779154
Molecular FormulaC5H10N3S+
Molecular Weight144.22 g/mol
Exact Mass144.06
IUPAC Name(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol
SMILESCn1nc[n+](C)c1CS
InChIInChI=1S/C5H9N3S/c1-7-4-6-8(2)5(7)3-9/h4H,3H2,1-2H3/p+1
InChIKeyRHRMFXJXDAIESG-UHFFFAOYSA-O
XLogP-0.33
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-4H-1,2,4-triazole
CID 12217053
4-ethyl-3-methyl-4H-1,2,4-triazole
CID 12278549
3-ethyl-4-methyl-4H-1,2,4-triazole
CID 18726713
1,3-Dimethyl-1,2,4-triazole
CID 307977
1,3,4-Trimethyl-1,2,4-triazol-4-ium
CID 11796926
(2,4-Dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol;trifluoromethanesulfonate
CID 11779153
1-[1-(Difluoromethyl)-1,2,4-triazol-3-yl]ethanethiol
CID 177776776
1,4,5-Trimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 13398471
1-Ethyl-3,4-dimethyl-1,2,4-triazol-4-ium
CID 134850922
1,5-dimethyl-1H-1,2,4-triazole
CID 12217061
4-Methyl-1,2,4-triazole-3-carbothialdehyde
CID 17873132
1,4,5-Trimethyl-1,2,4-triazol-4-ium
CID 19366598

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol?
The IUPAC name of (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol (CID 11779154) is (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol.
What is the SMILES notation for (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol?
The canonical SMILES for (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol is Cn1nc[n+](C)c1CS.
What is the InChIKey of (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol?
The InChIKey is RHRMFXJXDAIESG-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H9N3S/c1-7-4-6-8(2)5(7)3-9/h4H,3H2,1-2H3/p+1.
What are the key properties of (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol?
(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol has a molecular weight of 144.22 g/mol, XLogP of -0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol is sourced from PubChem (CID 11779154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).