3-(2-methylprop-2-enylsulfanyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-amine

C12H16N6S — CID 4910458

IUPAC3-(2-methylprop-2-enylsulfanyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-amine
SMILESC=C(C)CSc1nnc(-c2n[nH]c3c2CCC3)n1N
InChIInChI=1S/C12H16N6S/c1-7(2)6-19-12-17-16-11(18(12)13)10-8-4-3-5-9(8)14-15-10/h1,3-6,13H2,2H3,(H,14,15)
InChIKeyRSJFLYMSQKGHGS-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.54
Rot. Bonds4

About 3-(2-methylprop-2-enylsulfanyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-amine

3-(2-methylprop-2-enylsulfanyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-amine (PubChem CID 4910458) has the molecular formula C12H16N6S and a molecular weight of 276.37 g/mol. Its IUPAC name is 3-(2-methylprop-2-enylsulfanyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-methylprop-2-enylsulfanyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-amine
PubChem CID4910458
Molecular FormulaC12H16N6S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC Name3-(2-methylprop-2-enylsulfanyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-amine
SMILESC=C(C)CSc1nnc(-c2n[nH]c3c2CCC3)n1N
InChIInChI=1S/C12H16N6S/c1-7(2)6-19-12-17-16-11(18(12)13)10-8-4-3-5-9(8)14-15-10/h1,3-6,13H2,2H3,(H,14,15)
InChIKeyRSJFLYMSQKGHGS-UHFFFAOYSA-N
XLogP1.54
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enylsulfanyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-methylprop-2-enylsulfanyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-amine (CID 4910458) is 3-(2-methylprop-2-enylsulfanyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-methylprop-2-enylsulfanyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-methylprop-2-enylsulfanyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-amine is C=C(C)CSc1nnc(-c2n[nH]c3c2CCC3)n1N.
What is the InChIKey of 3-(2-methylprop-2-enylsulfanyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-amine?
The InChIKey is RSJFLYMSQKGHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S/c1-7(2)6-19-12-17-16-11(18(12)13)10-8-4-3-5-9(8)14-15-10/h1,3-6,13H2,2H3,(H,14,15).
What are the key properties of 3-(2-methylprop-2-enylsulfanyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-amine?
3-(2-methylprop-2-enylsulfanyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-amine has a molecular weight of 276.37 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enylsulfanyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 4910458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).