3-[3-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine

C14H15N3S — CID 54969973

IUPAC3-[3-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
SMILESCn1cc(SCc2cccc(C#CCN)c2)cn1
InChIInChI=1S/C14H15N3S/c1-17-10-14(9-16-17)18-11-13-5-2-4-12(8-13)6-3-7-15/h2,4-5,8-10H,7,11,15H2,1H3
InChIKeyGVVXYOXQWDUIOY-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.02
Rot. Bonds3

About 3-[3-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine

3-[3-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine (PubChem CID 54969973) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-[3-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
PubChem CID54969973
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name3-[3-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
SMILESCn1cc(SCc2cccc(C#CCN)c2)cn1
InChIInChI=1S/C14H15N3S/c1-17-10-14(9-16-17)18-11-13-5-2-4-12(8-13)6-3-7-15/h2,4-5,8-10H,7,11,15H2,1H3
InChIKeyGVVXYOXQWDUIOY-UHFFFAOYSA-N
XLogP2.02
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine (CID 54969973) is 3-[3-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine is Cn1cc(SCc2cccc(C#CCN)c2)cn1.
What is the InChIKey of 3-[3-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
The InChIKey is GVVXYOXQWDUIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-17-10-14(9-16-17)18-11-13-5-2-4-12(8-13)6-3-7-15/h2,4-5,8-10H,7,11,15H2,1H3.
What are the key properties of 3-[3-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
3-[3-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine has a molecular weight of 257.36 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 54969973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).