acetic acid;[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine

C14H21N5O2S2 — CID 154904889

About acetic acid;[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine

acetic acid;[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 154904889) has the molecular formula C14H21N5O2S2 and a molecular weight of 355.49 g/mol. Its IUPAC name is acetic acid;[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

• Compound Name: acetic acid;[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine
• PubChem CID: 154904889
• Molecular Formula: C14H21N5O2S2
• Molecular Weight: 355.49 g/mol
• Exact Mass: 355.11
• IUPAC Name: acetic acid;[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine
• SMILES: C=CCn1c(CN)nnc1SCc1sc(C)nc1C.CC(=O)O
• InChI: InChI=1S/C12H17N5S2.C2H4O2/c1-4-5-17-11(6-13)15-16-12(17)18-7-10-8(2)14-9(3)19-10;1-2(3)4/h4H,1,5-7,13H2,2-3H3;1H3,(H,3,4)
• InChIKey: XEFYYZQXKPCDLR-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 106.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.49
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine?

The IUPAC name of acetic acid;[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine (CID 154904889) is acetic acid;[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine.

What is the SMILES notation for acetic acid;[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine?

The canonical SMILES for acetic acid;[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine is C=CCn1c(CN)nnc1SCc1sc(C)nc1C.CC(=O)O.

What is the InChIKey of acetic acid;[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine?

The InChIKey is XEFYYZQXKPCDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S2.C2H4O2/c1-4-5-17-11(6-13)15-16-12(17)18-7-10-8(2)14-9(3)19-10;1-2(3)4/h4H,1,5-7,13H2,2-3H3;1H3,(H,3,4).

What are the key properties of acetic acid;[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine?

acetic acid;[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 355.49 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 154904889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).