(3-amino-1H-pyrazol-5-yl)methanethiol

C4H7N3S — CID 117215921

IUPAC(3-amino-1H-pyrazol-5-yl)methanethiol
SMILESNc1cc(CS)[nH]n1
InChIInChI=1S/C4H7N3S/c5-4-1-3(2-8)6-7-4/h1,8H,2H2,(H3,5,6,7)
InChIKeyIYEURPJMACESDF-UHFFFAOYSA-N
MW129.19 g/mol
LogP0.42
Rot. Bonds1

About (3-amino-1H-pyrazol-5-yl)methanethiol

(3-amino-1H-pyrazol-5-yl)methanethiol (PubChem CID 117215921) has the molecular formula C4H7N3S and a molecular weight of 129.19 g/mol. Its IUPAC name is (3-amino-1H-pyrazol-5-yl)methanethiol.

Molecular Properties

Compound Name(3-amino-1H-pyrazol-5-yl)methanethiol
PubChem CID117215921
Molecular FormulaC4H7N3S
Molecular Weight129.19 g/mol
Exact Mass129.04
IUPAC Name(3-amino-1H-pyrazol-5-yl)methanethiol
SMILESNc1cc(CS)[nH]n1
InChIInChI=1S/C4H7N3S/c5-4-1-3(2-8)6-7-4/h1,8H,2H2,(H3,5,6,7)
InChIKeyIYEURPJMACESDF-UHFFFAOYSA-N
XLogP0.42
TPSA54.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.19
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-1H-pyrazol-5-yl)methanethiol?
The IUPAC name of (3-amino-1H-pyrazol-5-yl)methanethiol (CID 117215921) is (3-amino-1H-pyrazol-5-yl)methanethiol.
What is the SMILES notation for (3-amino-1H-pyrazol-5-yl)methanethiol?
The canonical SMILES for (3-amino-1H-pyrazol-5-yl)methanethiol is Nc1cc(CS)[nH]n1.
What is the InChIKey of (3-amino-1H-pyrazol-5-yl)methanethiol?
The InChIKey is IYEURPJMACESDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3S/c5-4-1-3(2-8)6-7-4/h1,8H,2H2,(H3,5,6,7).
What are the key properties of (3-amino-1H-pyrazol-5-yl)methanethiol?
(3-amino-1H-pyrazol-5-yl)methanethiol has a molecular weight of 129.19 g/mol, XLogP of 0.42, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1H-pyrazol-5-yl)methanethiol is sourced from PubChem (CID 117215921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).