(1,3,5-trimethylpyrazol-4-yl)methanethiol

C7H12N2S — CID 130631909

IUPAC(1,3,5-trimethylpyrazol-4-yl)methanethiol
SMILESCc1nn(C)c(C)c1CS
InChIInChI=1S/C7H12N2S/c1-5-7(4-10)6(2)9(3)8-5/h10H,4H2,1-3H3
InChIKeyBEWUVWHOBOTARP-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.47
Rot. Bonds1

About (1,3,5-trimethylpyrazol-4-yl)methanethiol

(1,3,5-trimethylpyrazol-4-yl)methanethiol (PubChem CID 130631909) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is (1,3,5-trimethylpyrazol-4-yl)methanethiol.

Molecular Properties

Compound Name(1,3,5-trimethylpyrazol-4-yl)methanethiol
PubChem CID130631909
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name(1,3,5-trimethylpyrazol-4-yl)methanethiol
SMILESCc1nn(C)c(C)c1CS
InChIInChI=1S/C7H12N2S/c1-5-7(4-10)6(2)9(3)8-5/h10H,4H2,1-3H3
InChIKeyBEWUVWHOBOTARP-UHFFFAOYSA-N
XLogP1.47
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1,3,5-trimethylpyrazol-4-yl)methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethynyl-1,3,5-trimethyl-1H-pyrazole
CID 12299300
1,3,4,5-Tetramethyl-1H-pyrazole
CID 579642
(1,3,5-trimethyl-1H-pyrazol-4-yl)methylamine
CID 2776430
[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amine
CID 7022224
1,3,5-trimethyl-1H-pyrazole-4-carbaldehyde oxime
CID 9559822
2-(trimethyl-1H-pyrazol-4-yl)acetonitrile
CID 13792877
(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methanamine
CID 16394814
N-methyl-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)methanamine
CID 579620
(3,5-Dimethyl-1-propyl-1H-pyrazol-4-YL)methylamine
CID 19620896
[(1-Isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
CID 23005637
4-(2-chloroethyl)-1,3,5-trimethyl-1H-pyrazole
CID 23005969
4-(2-bromoethyl)-1,3,5-trimethyl-1H-pyrazole
CID 23005970

Frequently Asked Questions

What is the IUPAC name of (1,3,5-trimethylpyrazol-4-yl)methanethiol?
The IUPAC name of (1,3,5-trimethylpyrazol-4-yl)methanethiol (CID 130631909) is (1,3,5-trimethylpyrazol-4-yl)methanethiol.
What is the SMILES notation for (1,3,5-trimethylpyrazol-4-yl)methanethiol?
The canonical SMILES for (1,3,5-trimethylpyrazol-4-yl)methanethiol is Cc1nn(C)c(C)c1CS.
What is the InChIKey of (1,3,5-trimethylpyrazol-4-yl)methanethiol?
The InChIKey is BEWUVWHOBOTARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-5-7(4-10)6(2)9(3)8-5/h10H,4H2,1-3H3.
What are the key properties of (1,3,5-trimethylpyrazol-4-yl)methanethiol?
(1,3,5-trimethylpyrazol-4-yl)methanethiol has a molecular weight of 156.25 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,5-trimethylpyrazol-4-yl)methanethiol is sourced from PubChem (CID 130631909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).