4-(1H-pyrazol-4-ylmethylsulfanyl)aniline

C10H11N3S — CID 130569371

IUPAC4-(1H-pyrazol-4-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2cn[nH]c2)cc1
InChIInChI=1S/C10H11N3S/c11-9-1-3-10(4-2-9)14-7-8-5-12-13-6-8/h1-6H,7,11H2,(H,12,13)
InChIKeyYYRPDWGXQCFFST-UHFFFAOYSA-N
MW205.29 g/mol
LogP2.28
Rot. Bonds3

About 4-(1H-pyrazol-4-ylmethylsulfanyl)aniline

4-(1H-pyrazol-4-ylmethylsulfanyl)aniline (PubChem CID 130569371) has the molecular formula C10H11N3S and a molecular weight of 205.29 g/mol. Its IUPAC name is 4-(1H-pyrazol-4-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name4-(1H-pyrazol-4-ylmethylsulfanyl)aniline
PubChem CID130569371
Molecular FormulaC10H11N3S
Molecular Weight205.29 g/mol
Exact Mass205.07
IUPAC Name4-(1H-pyrazol-4-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2cn[nH]c2)cc1
InChIInChI=1S/C10H11N3S/c11-9-1-3-10(4-2-9)14-7-8-5-12-13-6-8/h1-6H,7,11H2,(H,12,13)
InChIKeyYYRPDWGXQCFFST-UHFFFAOYSA-N
XLogP2.28
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1H-pyrazol-4-ylmethylsulfanyl)aniline 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-[(4-bromophenyl)sulfanylmethyl]-1H-pyrazole
CID 99800763
4-(1,2-oxazol-4-ylmethylsulfanyl)aniline
CID 60869405
4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline
CID 20537892
3-(1H-pyrazol-4-ylmethylsulfanyl)naphthalen-1-ol
CID 162518930
4-(pyridin-4-ylsulfanylmethyl)aniline
CID 18005148
4-[(4-iodophenyl)methylsulfanyl]aniline
CID 65478638
4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline
CID 104797912
4-amino-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 61126765
4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 43299370
4-(chloromethylsulfanyl)aniline
CID 91880555
2-(1H-pyrazol-4-ylmethylsulfanyl)propan-1-ol
CID 130174637
1-N-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 54982328

Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrazol-4-ylmethylsulfanyl)aniline?
The IUPAC name of 4-(1H-pyrazol-4-ylmethylsulfanyl)aniline (CID 130569371) is 4-(1H-pyrazol-4-ylmethylsulfanyl)aniline.
What is the SMILES notation for 4-(1H-pyrazol-4-ylmethylsulfanyl)aniline?
The canonical SMILES for 4-(1H-pyrazol-4-ylmethylsulfanyl)aniline is Nc1ccc(SCc2cn[nH]c2)cc1.
What is the InChIKey of 4-(1H-pyrazol-4-ylmethylsulfanyl)aniline?
The InChIKey is YYRPDWGXQCFFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S/c11-9-1-3-10(4-2-9)14-7-8-5-12-13-6-8/h1-6H,7,11H2,(H,12,13).
What are the key properties of 4-(1H-pyrazol-4-ylmethylsulfanyl)aniline?
4-(1H-pyrazol-4-ylmethylsulfanyl)aniline has a molecular weight of 205.29 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrazol-4-ylmethylsulfanyl)aniline is sourced from PubChem (CID 130569371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).