4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propyl-1,3-thiazole

C19H22N4S2 — CID 55648504

IUPAC4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propyl-1,3-thiazole
SMILESC=CCn1c(Cc2ccccc2)nnc1SCc1csc(CCC)n1
InChIInChI=1S/C19H22N4S2/c1-3-8-18-20-16(13-24-18)14-25-19-22-21-17(23(19)11-4-2)12-15-9-6-5-7-10-15/h4-7,9-10,13H,2-3,8,11-12,14H2,1H3
InChIKeyUDQOIDSLTDUPIK-UHFFFAOYSA-N
MW370.55 g/mol
LogP4.76
Rot. Bonds9

About 4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propyl-1,3-thiazole

4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propyl-1,3-thiazole (PubChem CID 55648504) has the molecular formula C19H22N4S2 and a molecular weight of 370.55 g/mol. Its IUPAC name is 4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propyl-1,3-thiazole.

Molecular Properties

Compound Name4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propyl-1,3-thiazole
PubChem CID55648504
Molecular FormulaC19H22N4S2
Molecular Weight370.55 g/mol
Exact Mass370.13
IUPAC Name4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propyl-1,3-thiazole
SMILESC=CCn1c(Cc2ccccc2)nnc1SCc1csc(CCC)n1
InChIInChI=1S/C19H22N4S2/c1-3-8-18-20-16(13-24-18)14-25-19-22-21-17(23(19)11-4-2)12-15-9-6-5-7-10-15/h4-7,9-10,13H,2-3,8,11-12,14H2,1H3
InChIKeyUDQOIDSLTDUPIK-UHFFFAOYSA-N
XLogP4.76
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.55
LogP ≤ 54.76
H-Bond Donors ≤ 50
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 4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propyl-1,3-thiazole?
The IUPAC name of 4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propyl-1,3-thiazole (CID 55648504) is 4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propyl-1,3-thiazole.
What is the SMILES notation for 4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propyl-1,3-thiazole?
The canonical SMILES for 4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propyl-1,3-thiazole is C=CCn1c(Cc2ccccc2)nnc1SCc1csc(CCC)n1.
What is the InChIKey of 4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propyl-1,3-thiazole?
The InChIKey is UDQOIDSLTDUPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S2/c1-3-8-18-20-16(13-24-18)14-25-19-22-21-17(23(19)11-4-2)12-15-9-6-5-7-10-15/h4-7,9-10,13H,2-3,8,11-12,14H2,1H3.
What are the key properties of 4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propyl-1,3-thiazole?
4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propyl-1,3-thiazole has a molecular weight of 370.55 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propyl-1,3-thiazole is sourced from PubChem (CID 55648504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).